ID: ALA218941

Max Phase: Preclinical

Molecular Formula: C20H15BrN4O

Molecular Weight: 407.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC[C@@H](c2c[nH]c3ccccc23)N=C1c1c[nH]c2cc(Br)ccc12

Standard InChI:  InChI=1S/C20H15BrN4O/c21-11-5-6-13-15(9-23-17(13)7-11)19-20(26)24-10-18(25-19)14-8-22-16-4-2-1-3-12(14)16/h1-9,18,22-23H,10H2,(H,24,26)/t18-/m0/s1

Standard InChI Key:  YWUKMXVWWWYQPX-SFHVURJKSA-N

Molecule Features

Natural Product: Yes

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: 407.27

Molecular Weight (Monoisotopic): 406.0429

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 73.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.80

CX Basic pKa: 1.39

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: 0.78

References

1. Bao B, Sun Q, Yao X, Hong J, Lee CO, Cho HY, Jung JH..  (2007)  Bisindole alkaloids of the topsentin and hamacanthin classes from a marine sponge Spongosorites sp.,  70  (1): [PMID:17253840] [10.1021/np060206z]

Source

Source(1):

• Scientific Literature