ID: ALA2407300

Max Phase: Preclinical

Molecular Formula: C21H36O3

Molecular Weight: 336.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\CC[C@]2(C)O[C@@H]2[C@H](O)C1

Standard InChI:  InChI=1S/C21H36O3/c1-15(2)17-10-9-16(3)8-7-12-21(5)19(24-21)18(22)14-20(4,23-6)13-11-17/h8,11,13,15,17-19,22H,7,9-10,12,14H2,1-6H3/b13-11+,16-8+/t17-,18-,19-,20-,21+/m1/s1

Standard InChI Key:  TWRIPAVLXRTSCN-JXFGJMBUSA-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: 336.52

Molecular Weight (Monoisotopic): 336.2664

AlogP: 4.65

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 3.41

References

1. Eterović VA, Del Valle-Rodriguez A, Pérez D, Carrasco M, Khanfar MA, El Sayed KA, Ferchmin PA..  (2013)  Protective activity of (1S,2E,4R,6R,7E,11E)-2,7,11-cembratriene-4,6-diol analogues against diisopropylfluorophosphate neurotoxicity: preliminary structure-activity relationship and pharmacophore modeling.,  21  (15): [PMID:23769165] [10.1016/j.bmc.2013.05.018]

Source

Source(1):

• Scientific Literature