SID17385590

ID: ALA1338601

Chembl Id: CHEMBL1338601

PubChem CID: 5459753

Max Phase: Preclinical

Molecular Formula: C24H26ClF3N4O3

Molecular Weight: 510.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCCNc1ncc(C(F)(F)F)cc1Cl

Standard InChI:  InChI=1S/C24H26ClF3N4O3/c1-16-9-10-23(32(16)22(34)35-2,14-17-7-4-3-5-8-17)21(33)30-12-6-11-29-20-19(25)13-18(15-31-20)24(26,27)28/h3-5,7-10,13,15-16H,6,11-12,14H2,1-2H3,(H,29,31)(H,30,33)/t16-,23+/m1/s1

Standard InChI Key:  WPAUIKGBCFXUMT-MWTRTKDXSA-N

Alternative Forms

1. Parent:

   

   ALA1338601

   methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate

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: 510.94

Molecular Weight (Monoisotopic): 510.1646

AlogP: 4.68

#Rotatable Bonds: 8

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.73

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays