ID: ALA3401791

Max Phase: Preclinical

Molecular Formula: C22H37NO3

Molecular Weight: 363.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)N[C@H](CO)C[C@@H](O)c1ccccc1

Standard InChI:  InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)/t20-,21+/m0/s1

Standard InChI Key:  YCAKBKAOFSILDC-LEWJYISDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.54

Molecular Weight (Monoisotopic): 363.2773

AlogP: 4.51

#Rotatable Bonds: 15

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: 0.05

References

1. Santos C, Fleury L, Rodriguez F, Markus J, Berkeš D, Daïch A, Ausseil F, Baudoin-Dehoux C, Ballereau S, Génisson Y..  (2015)  The CERT antagonist HPA-12: first practical synthesis and individual binding evaluation of the four stereoisomers.,  23  (9): [PMID:25818765] [10.1016/j.bmc.2015.03.019]

Source

Source(1):

• Scientific Literature