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Aderbasib CAS NO.791828-58-5
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Keywords
- INCB 007839
- Aderbasib
- Aderbasib
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- ProName: Aderbasib
- CasNo: 791828-58-5
- Application: Molecular structure of Aderbasib (CAS ...
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Superiority
Molecular structure of Aderbasib (CAS NO.791828-58-5) is:
Product Name: Aderbasib
CAS Registry Number: 791828-58-5
IUPAC Name: methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-7-azaspiro[2.5]octane-7-carboxylate
Molecular Weight: 416.47082 [g/mol]
Molecular Formula: C21H28N4O5
XLogP3-AA: 0.8
H-Bond Donor: 2
H-Bond Acceptor: 6
Density: 1.38 g/cm3
Classification Code: ADAM Inhibitor ;Antineoplastic ;ErbB Sheddase Inhibitor
Canonical SMILES: COC(=O)N1CC2(CC2)CC(C1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
Isomeric SMILES: COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
InChI: InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKey: DJXMSZSZEIKLQZ-IRXDYDNUSA-N
Details
Molecular structure of Aderbasib (CAS NO.791828-58-5) is:
Product Name: Aderbasib
CAS Registry Number: 791828-58-5
IUPAC Name: methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-7-azaspiro[2.5]octane-7-carboxylate
Molecular Weight: 416.47082 [g/mol]
Molecular Formula: C21H28N4O5
XLogP3-AA: 0.8
H-Bond Donor: 2
H-Bond Acceptor: 6
Density: 1.38 g/cm3
Classification Code: ADAM Inhibitor ;Antineoplastic ;ErbB Sheddase Inhibitor
Canonical SMILES: COC(=O)N1CC2(CC2)CC(C1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
Isomeric SMILES: COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
InChI: InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKey: DJXMSZSZEIKLQZ-IRXDYDNUSA-N