ID: ALA5182992

Max Phase: Preclinical

Molecular Formula: C26H34ClN3O2

Molecular Weight: 456.03

Representations

Canonical SMILES:  CCNCCNC(=O)CC(CC(=O)N(CC)C1Cc2ccccc2C1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H34ClN3O2/c1-3-28-13-14-29-25(31)17-22(19-9-11-23(27)12-10-19)18-26(32)30(4-2)24-15-20-7-5-6-8-21(20)16-24/h5-12,22,24,28H,3-4,13-18H2,1-2H3,(H,29,31)

Standard InChI Key:  FXXLNEHWUXTKCM-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: 456.03

Molecular Weight (Monoisotopic): 455.2340

AlogP: 3.95

#Rotatable Bonds: 11

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.66

CX LogP: 3.59

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.88

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