(S)-4-(2-(4-fluorophenyl)-5-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-N-propylpyrimidin-2-amine

ID: ALA1094013

PubChem CID: 46884198

Max Phase: Preclinical

Molecular Formula: C27H28FN5O

Molecular Weight: 457.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cc2ccc(OC)cc2)CC3)n1

Standard InChI:  InChI=1S/C27H28FN5O/c1-3-15-29-27-30-16-14-23(31-27)26-25(19-6-8-20(28)9-7-19)32-24-13-10-21(33(24)26)17-18-4-11-22(34-2)12-5-18/h4-9,11-12,14,16,21H,3,10,13,15,17H2,1-2H3,(H,29,30,31)/t21-/m0/s1

Standard InChI Key:  XTEXFYJKENTXMP-NRFANRHFSA-N

Molfile:  

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   13.9208  -14.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1094013

   (S)-4-(2-(4-fluorophenyl)-5-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-N-propylpyrimidin-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: 457.55

Molecular Weight (Monoisotopic): 457.2278

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.87

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.01

References

1. Siddiqui MA, Reddy PA..  (2010)  Small molecule JNK (c-Jun N-terminal kinase) inhibitors.,  53  (8): [PMID:20146479] [10.1021/jm9003279]

Source

Source(1):

• Scientific Literature