ID: ALA190546

Max Phase: Preclinical

Molecular Formula: C20H13N3O2

Molecular Weight: 327.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCc2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21

Standard InChI:  InChI=1S/C20H13N3O2/c24-9-5-6-11-14(7-9)23-19-16(11)17-12(8-21-20(17)25)15-10-3-1-2-4-13(10)22-18(15)19/h1-7,22-24H,8H2,(H,21,25)

Standard InChI Key:  GMSWOSYARKHCHX-UHFFFAOYSA-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: 327.34

Molecular Weight (Monoisotopic): 327.1008

AlogP: 3.90

#Rotatable Bonds: 0

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.25

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.72

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 0.88

References

1. Hosoya T, Yamamoto Y, Uehara Y, Hayashi M, Komiyama K, Ishibashi M..  (2005)  New cytotoxic bisindole alkaloids with protein tyrosine kinase inhibitory activity from a myxomycete Lycogala epidendrum.,  15  (11): [PMID:15911254] [10.1016/j.bmcl.2005.03.103]

2. Mahindroo N, Punchihewa C, Fujii N..  (2009)  Hedgehog-Gli signaling pathway inhibitors as anticancer agents.,  52  (13): [PMID:19309080] [10.1021/jm801420y]

Source

Source(1):

• Scientific Literature