ID: ALA4460352

Max Phase: Preclinical

Molecular Formula: C31H42N4O4

Molecular Weight: 534.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccccc2)[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C

Standard InChI:  InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-25(39-22-14-7-6-8-15-22)26(35)29(37)33-24-17-11-13-21-12-9-10-16-23(21)24/h6-10,12,14-16,20,24-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,24-,25+,26-,27+/m0/s1

Standard InChI Key:  SDDMSHTWVZCZTR-XZBVMJHXSA-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: 534.70

Molecular Weight (Monoisotopic): 534.3206

AlogP: 3.37

#Rotatable Bonds: 8

Polar Surface Area: 99.77

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.37

CX Basic pKa: 8.60

CX LogP: 3.64

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.48

Np Likeness Score: 0.06

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