ID: ALA3414611

Max Phase: Preclinical

Molecular Formula: C35H46O14

Molecular Weight: 690.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C35H46O14/c1-13-17(2)32(43)47-28-27(45-21(6)37)19(4)26(44-20(5)36)25-31(46-22(7)38)34(12,48-23(8)39)16-35(25,49-24(9)40)29(41)18(3)14-15-33(10,11)30(28)42/h13-15,18,25-28,31H,4,16H2,1-3,5-12H3/b15-14+,17-13+/t18-,25+,26+,27+,28-,31-,34-,35-/m1/s1

Standard InChI Key:  UKVKACNHLXTJKA-BXADOLSOSA-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: 690.74

Molecular Weight (Monoisotopic): 690.2888

AlogP: 3.23

#Rotatable Bonds: 7

Polar Surface Area: 191.94

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: 2.50

References

1. Nothias-Scaglia LF, Retailleau P, Paolini J, Pannecouque C, Neyts J, Dumontet V, Roussi F, Leyssen P, Costa J, Litaudon M..  (2014)  Jatrophane diterpenes as inhibitors of chikungunya virus replication: structure-activity relationship and discovery of a potent lead.,  77  (6): [PMID:24926807] [10.1021/np500271u]

Source

Source(1):

• Scientific Literature