ID: ALA5188238

Max Phase: Preclinical

Molecular Formula: C29H33ClN10O3

Molecular Weight: 605.10

Representations

Canonical SMILES:  Cn1cc(-c2ccc(N3CCC(NC(=O)Nc4ccc(Oc5nc(NC6CCOCC6)ncc5Cl)cc4)CC3)nn2)cn1

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

Standard InChI Key:  TYENRVJMVUOECY-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: 4.20

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: -2.07

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