ID: ALA193468

Max Phase: Preclinical

Molecular Formula: C20H11N3O4

Molecular Weight: 357.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(O)c(O)cc3c21

Standard InChI:  InChI=1S/C20H11N3O4/c24-11-5-8-10(6-12(11)25)22-18-14(8)16-15(19(26)23-20(16)27)13-7-3-1-2-4-9(7)21-17(13)18/h1-6,21-22,24-25H,(H,23,26,27)

Standard InChI Key:  BJIPXXAEQIWODL-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: 357.33

Molecular Weight (Monoisotopic): 357.0750

AlogP: 3.25

#Rotatable Bonds: 0

Polar Surface Area: 118.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa:

CX LogP: 2.32

CX LogD: 2.16

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.22

Np Likeness Score: 0.62

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