7-(1-methyl-1H-pyrazol-4-yl)-N-(4-(3-morpholino-1H-1,2,4-triazol-1-yl)phenyl)quinazolin-2-amine

ID: ALA1761554

PubChem CID: 51346941

Max Phase: Preclinical

Molecular Formula: C24H23N9O

Molecular Weight: 453.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1

Standard InChI:  InChI=1S/C24H23N9O/c1-31-15-19(14-27-31)17-2-3-18-13-25-23(29-22(18)12-17)28-20-4-6-21(7-5-20)33-16-26-24(30-33)32-8-10-34-11-9-32/h2-7,12-16H,8-11H2,1H3,(H,25,28,29)

Standard InChI Key:  HGQHCYUSXPTRID-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1761554

   7-(1-methyl-1H-pyrazol-4-yl)-N-(4-(3-morpholino-1H-1,2,4-triazol-1-yl)phenyl)quinazolin-2-amine

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: 453.51

Molecular Weight (Monoisotopic): 453.2026

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 98.81

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.60

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -2.03

References

1. He Y, Kamenecka TM, Shin Y, Song X, Jiang R, Noel R, Duckett D, Chen W, Ling YY, Cameron MD, Lin L, Khan S, Koenig M, LoGrasso PV..  (2011)  Synthesis and SAR of novel quinazolines as potent and brain-penetrant c-jun N-terminal kinase (JNK) inhibitors.,  21  (6): [PMID:21316221] [10.1016/j.bmcl.2011.01.079]

2. Koch P, Gehringer M, Laufer SA..  (2015)  Inhibitors of c-Jun N-terminal kinases: an update.,  58  (1): [PMID:25415535] [10.1021/jm501212r]

Source

Source(1):

• Scientific Literature