2-(4-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-yloxy)phenyl)benzo[d]thiazole

ID: ALA595143

PubChem CID: 12000646

Max Phase: Preclinical

Molecular Formula: C30H31N5O3S

Molecular Weight: 541.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C30H31N5O3S/c1-34-13-15-35(16-14-34)12-5-17-37-27-19-25-23(18-26(27)36-2)29(32-20-31-25)38-22-10-8-21(9-11-22)30-33-24-6-3-4-7-28(24)39-30/h3-4,6-11,18-20H,5,12-17H2,1-2H3

Standard InChI Key:  CVMUHXWSBHMVGZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA595143

   2-(4-(6-Methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-yloxy)phenyl)benzo[d]thiazole

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: 541.68

Molecular Weight (Monoisotopic): 541.2148

AlogP: 5.72

#Rotatable Bonds: 9

Polar Surface Area: 72.84

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.02

CX LogP: 5.30

CX LogD: 4.58

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -1.50

References

1. Tasler S, Müller O, Wieber T, Herz T, Pegoraro S, Saeb W, Lang M, Krauss R, Totzke F, Zirrgiebel U, Ehlert JE, Kubbutat MH, Schächtele C..  (2009)  Substituted 2-arylbenzothiazoles as kinase inhibitors: hit-to-lead optimization.,  17  (18): [PMID:19692247] [10.1016/j.bmc.2009.07.047]

Source

Source(1):

• Scientific Literature