ID: ALA5203491

Max Phase: Preclinical

Molecular Formula: C27H37N3O2

Molecular Weight: 435.61

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)CC(CC(=O)N(C)C1Cc2ccccc2C1)c1ccccc1

Standard InChI:  InChI=1S/C27H37N3O2/c1-4-30(5-2)16-15-28-26(31)19-24(21-11-7-6-8-12-21)20-27(32)29(3)25-17-22-13-9-10-14-23(22)18-25/h6-14,24-25H,4-5,15-20H2,1-3H3,(H,28,31)

Standard InChI Key:  ASIJYXOXQIINFF-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: 435.61

Molecular Weight (Monoisotopic): 435.2886

AlogP: 3.63

#Rotatable Bonds: 11

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: 3.37

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -0.82

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