ID: ALA5181989

Max Phase: Preclinical

Molecular Formula: C27H35N3O2

Molecular Weight: 433.60

Representations

Canonical SMILES:  CN(C(=O)CC(CC(=O)NCCN1CCCC1)c1ccccc1)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C27H35N3O2/c1-29(25-17-22-11-5-6-12-23(22)18-25)27(32)20-24(21-9-3-2-4-10-21)19-26(31)28-13-16-30-14-7-8-15-30/h2-6,9-12,24-25H,7-8,13-20H2,1H3,(H,28,31)

Standard InChI Key:  QWUBPHCJBBPPJB-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: 3.39

#Rotatable Bonds: 9

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: 8.56

CX LogP: 3.06

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -0.92

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