N-(4-(4-(3-(3-tert-Butyl-1-m-tolyl-1H-pyrazol-5-yl)ureido)phenylamino)quinazolin-6-yl)propionamide

ID: ALA510516

PubChem CID: 44186427

Max Phase: Preclinical

Molecular Formula: C32H34N8O2

Molecular Weight: 562.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1

Standard InChI:  InChI=1S/C32H34N8O2/c1-6-29(41)35-23-14-15-26-25(17-23)30(34-19-33-26)36-21-10-12-22(13-11-21)37-31(42)38-28-18-27(32(3,4)5)39-40(28)24-9-7-8-20(2)16-24/h7-19H,6H2,1-5H3,(H,35,41)(H,33,34,36)(H2,37,38,42)

Standard InChI Key:  FQVDDJWQBNAYCH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  1 10  1  0
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  6  9  1  0
 28 38  1  0
 18 19  2  0
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 39 40  2  0
  4  5  1  0
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 17 20  1  0
 41 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA510516

   N-[4-[4-[[5-tert-butyl-2-(3-methylphenyl)pyrazol-3-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide

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: 562.68

Molecular Weight (Monoisotopic): 562.2805

AlogP: 7.16

#Rotatable Bonds: 7

Polar Surface Area: 125.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa: 4.20

CX LogP: 7.16

CX LogD: 7.16

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.90

References

1. Getlik M, Grütter C, Simard JR, Klüter S, Rabiller M, Rode HB, Robubi A, Rauh D..  (2009)  Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc.,  52  (13): [PMID:19462975] [10.1021/jm9002928]

2. Klüter S, Grütter C, Naqvi T, Rabiller M, Simard JR, Pawar V, Getlik M, Rauh D..  (2010)  Displacement assay for the detection of stabilizers of inactive kinase conformations.,  53  (1): [PMID:19928858] [10.1021/jm901297e]

3. Richters A, Ketzer J, Getlik M, Grütter C, Schneider R, Heuckmann JM, Heynck S, Sos ML, Gupta A, Unger A, Schultz-Fademrecht C, Thomas RK, Bauer S, Rauh D..  (2013)  Targeting gain of function and resistance mutations in Abl and KIT by hybrid compound design.,  56  (14): [PMID:23773153] [10.1021/jm4004076]

Source

Source(1):

• Scientific Literature