ID: ALA5185075

Max Phase: Preclinical

Molecular Formula: C26H35N3O2

Molecular Weight: 421.59

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)CC(CC(=O)NC1Cc2ccccc2C1)c1ccccc1

Standard InChI:  InChI=1S/C26H35N3O2/c1-3-29(4-2)15-14-27-25(30)18-23(20-10-6-5-7-11-20)19-26(31)28-24-16-21-12-8-9-13-22(21)17-24/h5-13,23-24H,3-4,14-19H2,1-2H3,(H,27,30)(H,28,31)

Standard InChI Key:  VBIFWMQQYSSLOC-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: 421.59

Molecular Weight (Monoisotopic): 421.2729

AlogP: 3.29

#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: 9.04

CX LogP: 3.15

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -0.85

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