ID: ALA5189788

Max Phase: Preclinical

Molecular Formula: C28H37N3O2

Molecular Weight: 447.62

Representations

Canonical SMILES:  Cc1ccc(C(CC(=O)NCCN2CCCCC2)CC(=O)NC2Cc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C28H37N3O2/c1-21-9-11-22(12-10-21)25(19-27(32)29-13-16-31-14-5-2-6-15-31)20-28(33)30-26-17-23-7-3-4-8-24(23)18-26/h3-4,7-12,25-26H,2,5-6,13-20H2,1H3,(H,29,32)(H,30,33)

Standard InChI Key:  QAZZMYMLMHOJQE-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: 447.62

Molecular Weight (Monoisotopic): 447.2886

AlogP: 3.74

#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: 3.80

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.97

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