N-Methyl-N-[4-(benzo[d]thiazol-2''-yl)-3-methoxyphenyl]-6'-methoxy-7'-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4'-amine

ID: ALA604483

PubChem CID: 44552561

Max Phase: Preclinical

Molecular Formula: C30H30FN5O3S

Molecular Weight: 559.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C30H30FN5O3S/c1-35-11-13-36(14-12-35)10-5-15-38-27-18-24-21(17-26(27)37-2)29(33-19-32-24)39-25-9-8-20(16-22(25)31)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3

Standard InChI Key:  RGGYJEYZTPRESN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA604483

   2-[3-Fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole

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: 559.67

Molecular Weight (Monoisotopic): 559.2053

AlogP: 5.86

#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: 5.44

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.71

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