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

ID: ALA595373

PubChem CID: 44552562

Max Phase: Preclinical

Molecular Formula: C29H28N4O3S

Molecular Weight: 512.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C29H28N4O3S/c1-34-25-17-22-24(18-26(25)35-16-6-15-33-13-4-5-14-33)30-19-31-28(22)36-21-11-9-20(10-12-21)29-32-23-7-2-3-8-27(23)37-29/h2-3,7-12,17-19H,4-6,13-16H2,1H3

Standard InChI Key:  ZIJIMHMKDXTURQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA595373

   2-(4-(6-Methoxy-7-(3-(pyrrolidin-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: 512.64

Molecular Weight (Monoisotopic): 512.1882

AlogP: 6.57

#Rotatable Bonds: 9

Polar Surface Area: 69.60

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.14

CX LogP: 5.85

CX LogD: 4.11

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.21

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