ID: ALA326691

Max Phase: Preclinical

Molecular Formula: C35H54O8S

Molecular Weight: 634.88

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C35H54O8S/c1-8-9-19-34(41-24-44-7)21-22-35(43-31(34)16-12-26(3)23-33(39)40-6)20-18-28(5)30(42-35)15-11-25(2)10-14-29(36)27(4)13-17-32(37)38/h10-14,16-17,23,27-31,36H,8-9,15,18-22,24H2,1-7H3,(H,37,38)/b14-10+,16-12+,17-13+,25-11+,26-23+/t27-,28-,29-,30+,31-,34+,35-/m0/s1

Standard InChI Key:  JSIRSRYGSGTPMH-WIIPTVSUSA-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: 634.88

Molecular Weight (Monoisotopic): 634.3539

AlogP: 7.15

#Rotatable Bonds: 16

Polar Surface Area: 111.52

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 7.40

CX LogD: 4.68

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: 1.73

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