ID: ALA5188191

Max Phase: Preclinical

Molecular Formula: C28H37N3O2

Molecular Weight: 447.62

Representations

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

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

Standard InChI Key:  UENPCGGWUGKNMP-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: 3.78

#Rotatable Bonds: 10

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: 3.42

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.08

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