(2-Bromo-4-isopropyl-phenyl)-ethyl-{4-[4-(3-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methyl-pyrimidin-2-yl}-amine

ID: ALA46556

Chembl Id: CHEMBL46556

PubChem CID: 9892513

Max Phase: Preclinical

Molecular Formula: C27H30BrFN4

Molecular Weight: 509.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1nc(C)cc(N2CC=C(c3cccc(F)c3)CC2)n1)c1ccc(C(C)C)cc1Br

Standard InChI:  InChI=1S/C27H30BrFN4/c1-5-33(25-10-9-21(18(2)3)17-24(25)28)27-30-19(4)15-26(31-27)32-13-11-20(12-14-32)22-7-6-8-23(29)16-22/h6-11,15-18H,5,12-14H2,1-4H3

Standard InChI Key:  YJJGWZFBNGZWAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA46556

   N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-6-methylpyrimidin-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: 509.47

Molecular Weight (Monoisotopic): 508.1638

AlogP: 7.26

#Rotatable Bonds: 6

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.35

CX LogP: 7.90

CX LogD: 7.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.21

References

1. Gilligan PJ, Robertson DW, Zaczek R..  (2000)  Corticotropin releasing factor (CRF) receptor modulators: progress and opportunities for new therapeutic agents.,  43  (9): [PMID:10794681] [10.1021/jm990590f]

Source

Source(1):

• Scientific Literature