SID26724130

ID: ALA1412814

Chembl Id: CHEMBL1412814

PubChem CID: 16745333

Max Phase: Preclinical

Molecular Formula: C30H33BrN4O2

Molecular Weight: 561.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1

Standard InChI:  InChI=1S/C30H33BrN4O2/c1-21-8-11-24(18-28(21)31)29(36)32-14-15-34-26(17-23-9-12-27(37-2)13-10-23)20-35-25(19-33-30(34)35)16-22-6-4-3-5-7-22/h3-13,18,25-26H,14-17,19-20H2,1-2H3,(H,32,36)/t25-,26+/m1/s1

Standard InChI Key:  HQCFZNPEJFNWGY-FTJBHMTQSA-N

Alternative Forms

1. Parent:

   

   ALA1412814

   3-bromo-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-(phenylmethyl)-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: 561.52

Molecular Weight (Monoisotopic): 560.1787

AlogP: 4.71

#Rotatable Bonds: 9

Polar Surface Area: 57.17

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.14

CX LogP: 5.87

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -0.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays