ID: ALA4643984

Max Phase: Preclinical

Molecular Formula: C28H38N4O4

Molecular Weight: 494.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1ccc(-c2noc([C@@H]3CC4(CC4)CN3C(=O)[C@@H](CC(=O)NO)CC3CCCC3)n2)cc1

Standard InChI:  InChI=1S/C28H38N4O4/c1-2-3-6-19-9-11-21(12-10-19)25-29-26(36-31-25)23-17-28(13-14-28)18-32(23)27(34)22(16-24(33)30-35)15-20-7-4-5-8-20/h9-12,20,22-23,35H,2-8,13-18H2,1H3,(H,30,33)/t22-,23+/m1/s1

Standard InChI Key:  QRHKFCLLCLJTRZ-PKTZIBPZSA-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: 494.64

Molecular Weight (Monoisotopic): 494.2893

AlogP: 5.22

#Rotatable Bonds: 10

Polar Surface Area: 108.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.90

CX Basic pKa: 0.41

CX LogP: 5.15

CX LogD: 5.13

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.31

References

1. Hu L, Cai X, Dong S, Zhen Y, Hu J, Wang S, Jiang J, Huang J, Han Y, Qian Y, Yuan Y, Hu W..  (2020)  Synthesis and Anticancer Activity of Novel Actinonin Derivatives as HsPDF Inhibitors.,  63  (13): [PMID:32551649] [10.1021/acs.jmedchem.0c00079]

Source

Source(1):

• Scientific Literature