ID: ALA5200876

Max Phase: Preclinical

Molecular Formula: C28H38ClN3O2

Molecular Weight: 484.08

Representations

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

Standard InChI:  InChI=1S/C28H38ClN3O2/c1-4-31(5-2)16-15-30-27(33)19-24(21-11-13-25(29)14-12-21)20-28(34)32(6-3)26-17-22-9-7-8-10-23(22)18-26/h7-14,24,26H,4-6,15-20H2,1-3H3,(H,30,33)

Standard InChI Key:  GHZNGTNWTHTKOF-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: 484.08

Molecular Weight (Monoisotopic): 483.2653

AlogP: 4.68

#Rotatable Bonds: 12

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 4.33

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.48

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