ID: ALA406402

Max Phase: Preclinical

Molecular Formula: C30H46BrN3O4

Molecular Weight: 512.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Br-]

Standard InChI:  InChI=1S/C30H45N3O4.BrH/c1-26(30(35)27-19-21-28(22-20-27)33(36)37)31-29(34)18-14-11-9-7-5-3-2-4-6-8-10-12-15-23-32-24-16-13-17-25-32;/h13,16-17,19-22,24-26,30,35H,2-12,14-15,18,23H2,1H3;1H/t26-,30+;/m1./s1

Standard InChI Key:  NXGUWJDMWCWWPJ-ABUDRPQHSA-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: 512.72

Molecular Weight (Monoisotopic): 512.3483

AlogP: 6.58

#Rotatable Bonds: 20

Polar Surface Area: 96.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.65

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: -0.36

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