ID: ALA115081

Max Phase: Preclinical

Molecular Formula: C37H54O11

Molecular Weight: 674.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)OC)O2)O[C@H]1/C=C/C=C/C(=O)OC

Standard InChI:  InChI=1S/C37H54O11/c1-7-8-22-36(48-35(43)20-18-32(39)40)24-25-37(47-31(36)11-9-10-12-33(41)44-5)23-21-28(4)30(46-37)17-14-26(2)13-16-29(38)27(3)15-19-34(42)45-6/h9-16,19,27-31,38H,7-8,17-18,20-25H2,1-6H3,(H,39,40)/b11-9+,12-10+,16-13+,19-15+,26-14+/t27-,28-,29-,30+,31-,36+,37-/m0/s1

Standard InChI Key:  GYHWQKQSLPAOCN-BNOLDHSHSA-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: 674.83

Molecular Weight (Monoisotopic): 674.3666

AlogP: 5.92

#Rotatable Bonds: 17

Polar Surface Area: 154.89

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa:

CX LogP: 6.46

CX LogD: 3.34

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: 1.75

References

1. Shimizu T, Usui T, Machida K, Furuya K, Osada H, Nakata T..  (2002)  Chemical modification of reveromycin A and its biological activities.,  12  (23): [PMID:12419362] [10.1016/s0960-894x(02)00782-5]

Source

Source(1):

• Scientific Literature