ID: ALA4204041

Max Phase: Preclinical

Molecular Formula: C25H34O2

Molecular Weight: 366.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C(C)(C)C)cc2)OC1=O

Standard InChI:  InChI=1S/C25H34O2/c1-18(2)9-7-10-19(3)11-8-12-21-17-23(27-24(21)26)20-13-15-22(16-14-20)25(4,5)6/h9,11,13-17,23H,7-8,10,12H2,1-6H3/b19-11+/t23-/m1/s1

Standard InChI Key:  LKUMSNIZHCXTOE-QNJILJPISA-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: 366.55

Molecular Weight (Monoisotopic): 366.2559

AlogP: 6.98

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 7.58

CX LogD: 7.58

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: 1.84

References

1. Wang K, Bao L, Zhou N, Zhang J, Liao M, Zheng Z, Wang Y, Liu C, Wang J, Wang L, Wang W, Liu S, Liu H..  (2018)  Structural Modification of Natural Product Ganomycin I Leading to Discovery of a α-Glucosidase and HMG-CoA Reductase Dual Inhibitor Improving Obesity and Metabolic Dysfunction in Vivo.,  61  (8): [PMID:29634260] [10.1021/acs.jmedchem.8b00107]

Source

Source(1):

• Scientific Literature