SID24824258

ID: ALA1529371

Chembl Id: CHEMBL1529371

PubChem CID: 16195685

Max Phase: Preclinical

Molecular Formula: C25H31BrN4O2

Molecular Weight: 499.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NCCN2C3=NC[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br

Standard InChI:  InChI=1S/C25H31BrN4O2/c1-16(2)23-14-28-25-29(11-10-27-24(32)19-7-4-17(3)22(26)13-19)20(15-30(23)25)12-18-5-8-21(31)9-6-18/h4-9,13,16,20,23,31H,10-12,14-15H2,1-3H3,(H,27,32)/t20-,23-/m1/s1

Standard InChI Key:  DYLZQNQRNPSTPO-NFBKMPQASA-N

Alternative Forms

1. Parent:

   

   ALA1529371

   3-bromo-N-[2-[(3S,6R)-6-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-4-methylbenzamide

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: 499.45

Molecular Weight (Monoisotopic): 498.1630

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 68.17

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: 9.85

CX LogP: 4.51

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays