ID: ALA2417888

Max Phase: Preclinical

Molecular Formula: C24H29N3O3

Molecular Weight: 407.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H29N3O3/c1-27(2)14-4-5-15-30-21-12-8-19(9-13-21)23-17-25-24(28)22(26-23)16-18-6-10-20(29-3)11-7-18/h6-13,17H,4-5,14-16H2,1-3H3,(H,25,28)

Standard InChI Key:  NIOMDUZAMIGLIR-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: 407.51

Molecular Weight (Monoisotopic): 407.2209

AlogP: 3.76

#Rotatable Bonds: 10

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: 10.85

CX Basic pKa: 9.75

CX LogP: 2.83

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.67

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