ID: ALA2417884

Max Phase: Preclinical

Molecular Formula: C23H27N3O3

Molecular Weight: 393.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nc(-c3ccc(OCCCN(C)C)cc3)c[nH]c2=O)cc1

Standard InChI:  InChI=1S/C23H27N3O3/c1-26(2)13-4-14-29-20-11-7-18(8-12-20)22-16-24-23(27)21(25-22)15-17-5-9-19(28-3)10-6-17/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)

Standard InChI Key:  OWAVRAOXERJISB-UHFFFAOYSA-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: 393.49

Molecular Weight (Monoisotopic): 393.2052

AlogP: 3.37

#Rotatable Bonds: 9

Polar Surface Area: 67.45

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.82

CX Basic pKa: 9.24

CX LogP: 2.44

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.70

References

1. Saha S, Reddy ChV, Xu S, Sankar S, Neamati N, Patro B..  (2013)  Synthesis and SAR studies of marine natural products ma'edamines A, B and their analogues.,  23  (18): [PMID:23927972] [10.1016/j.bmcl.2013.07.017]

Source

Source(1):

• Scientific Literature