ID: ALA5202341

Max Phase: Preclinical

Molecular Formula: C29H38ClN3O2

Molecular Weight: 496.10

Representations

Canonical SMILES:  CCN(C(=O)CC(CC(=O)NCCN1CCCCC1)c1ccc(Cl)cc1)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C29H38ClN3O2/c1-2-33(27-18-23-8-4-5-9-24(23)19-27)29(35)21-25(22-10-12-26(30)13-11-22)20-28(34)31-14-17-32-15-6-3-7-16-32/h4-5,8-13,25,27H,2-3,6-7,14-21H2,1H3,(H,31,34)

Standard InChI Key:  BGJNVHUDZHEIPV-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: 496.10

Molecular Weight (Monoisotopic): 495.2653

AlogP: 4.82

#Rotatable Bonds: 10

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 4.47

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.21

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