hyrtiosulawesine

ID: ALA465767

Chembl Id: CHEMBL465767

PubChem CID: 636664

Max Phase: Preclinical

Molecular Formula: C20H13N3O3

Molecular Weight: 343.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Hyrtiosulawesine | Hyrtiosulawesine|CHEMBL465767|BDBM50250398|(5-hydroxy-1H-indol-3-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methanone|(6-hydroxy-9H-beta-carbolin-1-yl)(5-hydroxy-1H-indol-3-yl)methanone|(6-Hydroxy-9H-beta-carbolin-1-yl)-(5-hydroxy-1H-indol-3-yl)-methanone|methanone, (5-hydroxy-1H-indol-3-yl)(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-|InChI=1/C20H13N3O3/c24-10-1-3-16-14(8-10)15(9-22-16)20(26)19-18-12(5-6-21-19)13-7-11(25)2-4-17(13)23-18/h1-9,22-25

Canonical SMILES:  O=C(c1c[nH]c2ccc(O)cc12)c1nccc2c1[nH]c1ccc(O)cc12

Standard InChI:  InChI=1S/C20H13N3O3/c24-10-1-3-16-14(8-10)15(9-22-16)20(26)19-18-12(5-6-21-19)13-7-11(25)2-4-17(13)23-18/h1-9,22-25H

Standard InChI Key:  OATSYJQLKPRTBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA465767

   HYRTIOSULAWESINE

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

Calculated Properties

Molecular Weight: 343.34

Molecular Weight (Monoisotopic): 343.0957

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 102.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: 3.01

CX LogP: 3.21

CX LogD: 3.19

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: 0.53

References

1. Sauleau P, Martin MT, Dau ME, Youssef DT, Bourguet-Kondracki ML..  (2006)  Hyrtiazepine, an azepino-indole-type alkaloid from the Red Sea marine sponge Hyrtios erectus.,  69  (12): [PMID:17190441] [10.1021/np060132r]

Source

Source(1):

• Scientific Literature