SID24824290

ID: ALA1518600

Chembl Id: CHEMBL1518600

PubChem CID: 16195701

Max Phase: Preclinical

Molecular Formula: C31H42N4O2

Molecular Weight: 502.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)CCC2CCCCC2)cc1

Standard InChI:  InChI=1S/C31H42N4O2/c1-37-29-15-12-26(13-16-29)21-28-23-35-27(20-25-10-6-3-7-11-25)22-33-31(35)34(28)19-18-32-30(36)17-14-24-8-4-2-5-9-24/h3,6-7,10-13,15-16,24,27-28H,2,4-5,8-9,14,17-23H2,1H3,(H,32,36)/t27-,28+/m1/s1

Standard InChI Key:  JXSLCOKYDDWWPE-IZLXSDGUSA-N

Alternative Forms

1. Parent:

   

   ALA1518600

   3-cyclohexyl-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-(phenylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]propanamide

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: 502.70

Molecular Weight (Monoisotopic): 502.3308

AlogP: 4.68

#Rotatable Bonds: 11

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: 10.39

CX LogP: 5.48

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays