ID: ALA4641571

Max Phase: Preclinical

Molecular Formula: C21H31N5O4

Molecular Weight: 417.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)cn1

Standard InChI:  InChI=1S/C21H31N5O4/c1-25-12-16(11-22-25)23-19(28)17-10-21(6-7-21)13-26(17)20(29)15(9-18(27)24-30)8-14-4-2-3-5-14/h11-12,14-15,17,30H,2-10,13H2,1H3,(H,23,28)(H,24,27)/t15-,17+/m1/s1

Standard InChI Key:  JAKIWHGFMBWXKO-WBVHZDCISA-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: 417.51

Molecular Weight (Monoisotopic): 417.2376

AlogP: 1.83

#Rotatable Bonds: 7

Polar Surface Area: 116.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 1.42

CX LogP: 0.81

CX LogD: 0.80

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.54

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