ID: ALA5193777

Max Phase: Preclinical

Molecular Formula: C27H35N3O2

Molecular Weight: 433.60

Representations

Canonical SMILES:  O=C(CC(CC(=O)NC1Cc2ccccc2C1)c1ccccc1)NCCN1CCCCC1

Standard InChI:  InChI=1S/C27H35N3O2/c31-26(28-13-16-30-14-7-2-8-15-30)19-24(21-9-3-1-4-10-21)20-27(32)29-25-17-22-11-5-6-12-23(22)18-25/h1,3-6,9-12,24-25H,2,7-8,13-20H2,(H,28,31)(H,29,32)

Standard InChI Key:  NWXMJZPBVUSHNC-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: 433.60

Molecular Weight (Monoisotopic): 433.2729

AlogP: 3.44

#Rotatable Bonds: 9

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 3.28

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.90

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