3-Chloro-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: ALA3600929

Chembl Id: CHEMBL3600929

PubChem CID: 86294697

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O2S

Molecular Weight: 356.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cc(Cl)ccc2SC2c3[nH]c4ccc(O)cc4c3CCN12

Standard InChI:  InChI=1S/C18H13ClN2O2S/c19-9-1-4-15-13(7-9)17(23)21-6-5-11-12-8-10(22)2-3-14(12)20-16(11)18(21)24-15/h1-4,7-8,18,20,22H,5-6H2

Standard InChI Key:  ZAKBUQNTXSLPPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3600929

   17-Chloro-7-hydroxy-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: 356.83

Molecular Weight (Monoisotopic): 356.0386

AlogP: 4.33

#Rotatable Bonds: ┄

Polar Surface Area: 56.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.16

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