ID: ALA5180206

Max Phase: Preclinical

Molecular Formula: C27H34ClN3O2

Molecular Weight: 468.04

Representations

Canonical SMILES:  O=C(CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1)NCCN1CCCCC1

Standard InChI:  InChI=1S/C27H34ClN3O2/c28-24-10-8-20(9-11-24)23(18-26(32)29-12-15-31-13-4-1-5-14-31)19-27(33)30-25-16-21-6-2-3-7-22(21)17-25/h2-3,6-11,23,25H,1,4-5,12-19H2,(H,29,32)(H,30,33)

Standard InChI Key:  XIJVSXOHZZEEAH-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: 468.04

Molecular Weight (Monoisotopic): 467.2340

AlogP: 4.09

#Rotatable Bonds: 9

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 3.89

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.06

References

1. Lv YB, Chen C, Yu QM, Lyu L, Peng YF, Tan XD..  (2022)  Synthesis and biological evaluation of novel pentanediamide derivatives as S-adenosyl-l-homocysteine hydrolase inhibitors.,  72  [PMID:35809817] [10.1016/j.bmcl.2022.128880]

Source

Source(1):

• Scientific Literature