3-Methoxyl-10-hydroxy-7,8,13,13b-tetrahydro-5H-benzo[5',6'][1,3]thiazino[3',2':1,2]pyrido[3,4-b]indol-5-one

ID: ALA3600930

Chembl Id: CHEMBL3600930

PubChem CID: 86294700

Max Phase: Preclinical

Molecular Formula: C19H16N2O3S

Molecular Weight: 352.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(O)cc34)C1S2

Standard InChI:  InChI=1S/C19H16N2O3S/c1-24-11-3-5-16-14(9-11)18(23)21-7-6-12-13-8-10(22)2-4-15(13)20-17(12)19(21)25-16/h2-5,8-9,19-20,22H,6-7H2,1H3

Standard InChI Key:  HKRXEFQDOZGSKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3600930

   7-Hydroxy-17-methoxy-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

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

Calculated Properties

Molecular Weight: 352.42

Molecular Weight (Monoisotopic): 352.0882

AlogP: 3.68

#Rotatable Bonds: 1

Polar Surface Area: 65.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: 0.09

References

1. Wang S, Fang K, Dong G, Chen S, Liu N, Miao Z, Yao J, Li J, Zhang W, Sheng C..  (2015)  Scaffold Diversity Inspired by the Natural Product Evodiamine: Discovery of Highly Potent and Multitargeting Antitumor Agents.,  58  (16): [PMID:26226379] [10.1021/acs.jmedchem.5b00910]

Source

Source(1):

• Scientific Literature