SID24841662

ID: ALA1389270

Chembl Id: CHEMBL1389270

PubChem CID: 16197146

Max Phase: Preclinical

Molecular Formula: C28H26BrN3O4

Molecular Weight: 548.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1

Standard InChI:  InChI=1S/C28H26BrN3O4/c29-22-11-9-20(10-12-22)21-13-25(28(34)30-15-26-31-23-3-1-2-4-24(23)32-26)36-27(14-21)35-17-19-7-5-18(16-33)6-8-19/h1-13,21,27,33H,14-17H2,(H,30,34)(H,31,32)/t21-,27+/m1/s1

Standard InChI Key:  HFBNRAUWTCHHMA-ZBLYBZFDSA-N

Alternative Forms

1. Parent:

   

   ALA1389270

   (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-methylolbenzyl)oxy-3,4-dihydro-2H-pyran-6-carboxamide

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: 548.44

Molecular Weight (Monoisotopic): 547.1107

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 96.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.44

CX Basic pKa: 5.05

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.33

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays