ID: ALA5199897

Max Phase: Preclinical

Molecular Formula: C26H33N3O2

Molecular Weight: 419.57

Representations

Canonical SMILES:  O=C(CC(CC(=O)NC1Cc2ccccc2C1)c1ccccc1)NCCN1CCCC1

Standard InChI:  InChI=1S/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)

Standard InChI Key:  GGBPMFPEZHKVNQ-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: 419.57

Molecular Weight (Monoisotopic): 419.2573

AlogP: 3.05

#Rotatable Bonds: 9

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 2.84

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 31

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