ID: ALA2092880

Max Phase: Preclinical

Molecular Formula: C21H33NO4

Molecular Weight: 363.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C

Standard InChI:  InChI=1S/C21H33NO4/c1-7-8-9-11-16(6)25-20(23)22-21(24)26-19-17(14(2)3)12-10-13-18(19)15(4)5/h10,12-16H,7-9,11H2,1-6H3,(H,22,23,24)/t16-/m1/s1

Standard InChI Key:  MXQMBLGAVBSISP-MRXNPFEDSA-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: 363.50

Molecular Weight (Monoisotopic): 363.2410

AlogP: 6.13

#Rotatable Bonds: 8

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.27

CX Basic pKa:

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: 0.11

References

1. Picard JA, Bousley RF, Lee HT, Hamelehle KL, Krause BR, Minton LL, Sliskovic DR, Stanfield RL..  (1994)  Inhibitors of acyl-CoA:cholesterol O-acyltransferase. 11. Structure-activity relationships of several series of compounds derived from N-(chlorocarbonyl) isocyanate.,  37  (15): [PMID:8057287] [10.1021/jm00041a018]

Source

Source(1):

• Scientific Literature