ID: ALA2358771

Max Phase: Preclinical

Molecular Formula: C29H38ClN3O6S

Molecular Weight: 592.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1

Standard InChI Key:  NJHUJZWBYRHXDV-DVHCVUMVSA-N

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

Properties

Molecular Weight: 592.16

Molecular Weight (Monoisotopic): 591.2170

AlogP: 4.40

#Rotatable Bonds: 8

Polar Surface Area: 116.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.47

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

2. Dockendorff C, Faloon PW, Pu J, Yu M, Johnston S, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M..  (2015)  Benzo-fused lactams from a diversity-oriented synthesis (DOS) library as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake.,  25  (10): [PMID:25900219] [10.1016/j.bmcl.2015.03.073]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays