ID: ALA5170628

Max Phase: Preclinical

Molecular Formula: C31H38ClN11O2

Molecular Weight: 632.17

Representations

Canonical SMILES:  Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Nc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C

Standard InChI:  InChI=1S/C31H38ClN11O2/c1-19-20(2)29(41-40-27(19)26-8-13-34-42(26)3)43-14-9-23(10-15-43)38-31(44)37-22-6-4-21(5-7-22)35-28-25(32)18-33-30(39-28)36-24-11-16-45-17-12-24/h4-8,13,18,23-24H,9-12,14-17H2,1-3H3,(H2,37,38,44)(H2,33,35,36,39)

Standard InChI Key:  IKPIGLQHWUMAAZ-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: 632.17

Molecular Weight (Monoisotopic): 631.2898

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 147.04

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 5.73

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -1.61

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