ID: ALA5203629

Max Phase: Preclinical

Molecular Formula: C31H37ClN10O3

Molecular Weight: 633.16

Representations

Canonical SMILES:  Cc1c(-c2cnn(C)c2)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C

Standard InChI:  InChI=1S/C31H37ClN10O3/c1-19-20(2)28(40-39-27(19)21-16-34-41(3)18-21)42-12-8-23(9-13-42)37-31(43)36-22-4-6-25(7-5-22)45-29-26(32)17-33-30(38-29)35-24-10-14-44-15-11-24/h4-7,16-18,23-24H,8-15H2,1-3H3,(H,33,35,38)(H2,36,37,43)

Standard InChI Key:  UAHVYJLPWRAFAS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 633.16

Molecular Weight (Monoisotopic): 632.2739

AlogP: 5.11

#Rotatable Bonds: 8

Polar Surface Area: 144.24

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.89

CX Basic pKa: 5.48

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -1.66

References

1. Zhang JJ, Zhang W, Zhang L, Hu M, Xu QJ, Xu Y..  (2022)  Design, synthesis and biological evaluation of novel 4-aminopiperidine derivatives as SMO/ERK dual inhibitors.,  74  [PMID:36270113] [10.1016/j.bmc.2022.117051]

Source

Source(1):

• Scientific Literature