ID: ALA5201769

Max Phase: Preclinical

Molecular Formula: C23H28ClN3O2

Molecular Weight: 413.95

Representations

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

Standard InChI:  InChI=1S/C23H28ClN3O2/c1-25-10-11-26-22(28)14-19(16-6-8-20(24)9-7-16)15-23(29)27-21-12-17-4-2-3-5-18(17)13-21/h2-9,19,21,25H,10-15H2,1H3,(H,26,28)(H,27,29)

Standard InChI Key:  FXCQWGMNAYVIQM-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: 413.95

Molecular Weight (Monoisotopic): 413.1870

AlogP: 2.82

#Rotatable Bonds: 9

Polar Surface Area: 70.23

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.58

CX LogP: 2.65

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.54

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