ID: ALA2417883

Max Phase: Preclinical

Molecular Formula: C25H29N3O4

Molecular Weight: 435.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nc(-c3ccc(OCCCN4CCOCC4)cc3)c[nH]c2=O)cc1

Standard InChI:  InChI=1S/C25H29N3O4/c1-30-21-7-3-19(4-8-21)17-23-25(29)26-18-24(27-23)20-5-9-22(10-6-20)32-14-2-11-28-12-15-31-16-13-28/h3-10,18H,2,11-17H2,1H3,(H,26,29)

Standard InChI Key:  FHUDXIRSVNXMPC-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: 435.52

Molecular Weight (Monoisotopic): 435.2158

AlogP: 3.14

#Rotatable Bonds: 9

Polar Surface Area: 76.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.81

CX Basic pKa: 7.04

CX LogP: 2.35

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.01

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