1-(4-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b][1,4]diazepin-6-yl)phenyl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)urea

ID: ALA429516

Chembl Id: CHEMBL429516

PubChem CID: 15941395

Max Phase: Preclinical

Molecular Formula: C21H17F4N7O

Molecular Weight: 459.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2

Standard InChI:  InChI=1S/C21H17F4N7O/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)16-7-8-27-19-17(32-16)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,33)(H3,26,27,28,29)

Standard InChI Key:  BYQDPWAYLMNNKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA429516

   1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

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: 459.41

Molecular Weight (Monoisotopic): 459.1431

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 117.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: 6.32

CX LogP: 3.71

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.13

References

1. Gracias V, Ji Z, Akritopoulou-Zanze I, Abad-Zapatero C, Huth JR, Song D, Hajduk PJ, Johnson EF, Glaser KB, Marcotte PA, Pease L, Soni NB, Stewart KD, Davidsen SK, Michaelides MR, Djuric SW..  (2008)  Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors.,  18  (8): [PMID:18362070] [10.1016/j.bmcl.2008.03.021]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays