ID: ALA4582246

Max Phase: Preclinical

Molecular Formula: C31H39N7O3

Molecular Weight: 557.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccccc4)nn3)N2C1=O

Standard InChI:  InChI=1S/C31H39N7O3/c1-21(32-2)29(39)33-25-16-10-9-15-24-17-18-27(38(24)31(25)41)30(40)34-28(23-13-7-4-8-14-23)26-20-37(36-35-26)19-22-11-5-3-6-12-22/h3-8,11-14,20-21,24-25,27-28,32H,9-10,15-19H2,1-2H3,(H,33,39)(H,34,40)/t21-,24-,25-,27-,28-/m0/s1

Standard InChI Key:  PQQUWWCKZXWSKC-JSTXPWCMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 557.70

Molecular Weight (Monoisotopic): 557.3114

AlogP: 2.56

#Rotatable Bonds: 9

Polar Surface Area: 121.25

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.94

CX Basic pKa: 8.60

CX LogP: 2.98

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.37

Np Likeness Score: -0.95

References

1. Cong H, Xu L, Wu Y, Qu Z, Bian T, Zhang W, Xing C, Zhuang C..  (2019)  Inhibitor of Apoptosis Protein (IAP) Antagonists in Anticancer Agent Discovery: Current Status and Perspectives.,  62  (12): [PMID:30676015] [10.1021/acs.jmedchem.8b01668]

Source

Source(1):

• Scientific Literature