ID: ALA3288092

Max Phase: Preclinical

Molecular Formula: C42H66O8

Molecular Weight: 698.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(=O)CCCCC(=O)O

Standard InChI:  InChI=1S/C42H66O8/c1-26(2)27-19-22-40(6)32(50-36(48)16-12-10-14-34(45)46)25-42(8)28(37(27)40)17-18-30-39(5)23-21-31(49-35(47)15-11-9-13-33(43)44)38(3,4)29(39)20-24-41(30,42)7/h27-32,37H,1,9-25H2,2-8H3,(H,43,44)(H,45,46)/t27-,28+,29-,30+,31-,32-,37+,39-,40+,41+,42+/m0/s1

Standard InChI Key:  WFDSSHLGLSSCAL-RNMYOVDNSA-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: 698.98

Molecular Weight (Monoisotopic): 698.4758

AlogP: 9.39

#Rotatable Bonds: 13

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.66

CX Basic pKa:

CX LogP: 8.53

CX LogD: 2.17

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 1.95

References

1. Castro MJ, Richmond V, Romero C, Maier MS, Estévez-Braun A, Ravelo AG, Faraoni MB, Murray AP..  (2014)  Preparation, anticholinesterase activity and molecular docking of new lupane derivatives.,  22  (13): [PMID:24835788] [10.1016/j.bmc.2014.04.050]

Source

Source(1):

• Scientific Literature