ID: ALA5192649

Max Phase: Preclinical

Molecular Formula: C29H39N3O2

Molecular Weight: 461.65

Representations

Canonical SMILES:  CCN(C(=O)CC(CC(=O)NCCN1CCCCC1)c1ccccc1)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)

Standard InChI Key:  RJWGRRDZWNSOEA-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: 461.65

Molecular Weight (Monoisotopic): 461.3042

AlogP: 4.17

#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: 3.86

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.06

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