ID: ALA5199999

Max Phase: Preclinical

Molecular Formula: C24H30ClN3O2

Molecular Weight: 427.98

Representations

Canonical SMILES:  CCNCCNC(=O)CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H30ClN3O2/c1-2-26-11-12-27-23(29)15-20(17-7-9-21(25)10-8-17)16-24(30)28-22-13-18-5-3-4-6-19(18)14-22/h3-10,20,22,26H,2,11-16H2,1H3,(H,27,29)(H,28,30)

Standard InChI Key:  PKLUKXXCBGOUIL-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: 427.98

Molecular Weight (Monoisotopic): 427.2027

AlogP: 3.21

#Rotatable Bonds: 10

Polar Surface Area: 70.23

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.66

CX LogP: 3.01

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.69

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