ID: ALA4459769

Max Phase: Preclinical

Molecular Formula: C27H40N4O3

Molecular Weight: 468.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1

Standard InChI:  InChI=1S/C27H40N4O3/c1-18(28-2)25(32)30-24(20-11-4-3-5-12-20)27(34)31-17-9-16-23(31)26(33)29-22-15-8-13-19-10-6-7-14-21(19)22/h6-7,10,14,18,20,22-24,28H,3-5,8-9,11-13,15-17H2,1-2H3,(H,29,33)(H,30,32)/t18-,22-,23-,24-/m0/s1

Standard InChI Key:  NJUHOYLCAHNNLJ-IMNFJDCFSA-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: 468.64

Molecular Weight (Monoisotopic): 468.3100

AlogP: 2.84

#Rotatable Bonds: 7

Polar Surface Area: 90.54

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.55

CX Basic pKa: 8.60

CX LogP: 2.94

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.53

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