SID848144

ID: ALA1478888

Chembl Id: CHEMBL1478888

Cas Number: 1008941-93-2

PubChem CID: 650573

Max Phase: Preclinical

Molecular Formula: C25H36N6O4

Molecular Weight: 484.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC

Standard InChI:  InChI=1S/C25H36N6O4/c1-17(25(33)26-19-9-7-8-10-19)31(20-11-5-4-6-12-20)23(32)16-30-28-24(27-29-30)18-13-14-21(34-2)22(15-18)35-3/h13-15,17,19-20H,4-12,16H2,1-3H3,(H,26,33)

Standard InChI Key:  LWEYITSKHCPNSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1478888

   2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide

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: 484.60

Molecular Weight (Monoisotopic): 484.2798

AlogP: 2.97

#Rotatable Bonds: 9

Polar Surface Area: 111.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Dockendorff C, Faloon PW, Germain A, Yu M, Youngsaye W, Nag PP, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M..  (2015)  Discovery of bisamide-heterocycles as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake.,  25  (12): [PMID:25958245] [10.1016/j.bmcl.2015.03.074]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays