ID: ALA273022

Max Phase: Preclinical

Molecular Formula: C23H42ClNO

Molecular Weight: 347.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCN[C@@H](CO)Cc1ccccc1.Cl

Standard InChI:  InChI=1S/C23H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-23(21-25)20-22-17-14-13-15-18-22;/h13-15,17-18,23-25H,2-12,16,19-21H2,1H3;1H/t23-;/m1./s1

Standard InChI Key:  UKILXGXAVPVYAA-GNAFDRTKSA-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: 347.59

Molecular Weight (Monoisotopic): 347.3188

AlogP: 5.88

#Rotatable Bonds: 17

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.86

CX LogP: 6.96

CX LogD: 4.57

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: 0.12

References

1. Szulc ZM, Mayroo N, Bai A, Bielawski J, Liu X, Norris JS, Hannun YA, Bielawska A..  (2008)  Novel analogs of D-e-MAPP and B13. Part 1: synthesis and evaluation as potential anticancer agents.,  16  (2): [PMID:17869115] [10.1016/j.bmc.2007.08.033]

Source

Source(1):

• Scientific Literature