ID: ALA5174758

Max Phase: Preclinical

Molecular Formula: C29H33ClN10O3

Molecular Weight: 605.10

Representations

Canonical SMILES:  Cn1nccc1-c1ccc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)nn1

Standard InChI:  InChI=1S/C29H33ClN10O3/c1-39-25(8-13-32-39)24-6-7-26(38-37-24)40-14-9-20(10-15-40)35-29(41)34-19-2-4-22(5-3-19)43-27-23(30)18-31-28(36-27)33-21-11-16-42-17-12-21/h2-8,13,18,20-21H,9-12,14-17H2,1H3,(H,31,33,36)(H2,34,35,41)

Standard InChI Key:  ULMCGUZQRZFPLF-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: 605.10

Molecular Weight (Monoisotopic): 604.2426

AlogP: 4.49

#Rotatable Bonds: 8

Polar Surface Area: 144.24

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.89

CX Basic pKa: 4.07

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -1.92

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