ID: ALA5208972

Max Phase: Preclinical

Molecular Formula: C26H32ClN3O2

Molecular Weight: 454.01

Representations

Canonical SMILES:  O=C(CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1)NCCN1CCCC1

Standard InChI:  InChI=1S/C26H32ClN3O2/c27-23-9-7-19(8-10-23)22(17-25(31)28-11-14-30-12-3-4-13-30)18-26(32)29-24-15-20-5-1-2-6-21(20)16-24/h1-2,5-10,22,24H,3-4,11-18H2,(H,28,31)(H,29,32)

Standard InChI Key:  UNAKBEZDCORQHS-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: 454.01

Molecular Weight (Monoisotopic): 453.2183

AlogP: 3.70

#Rotatable Bonds: 9

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: 8.56

CX LogP: 3.44

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.08

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