ID: ALA2273097

Max Phase: Preclinical

Molecular Formula: C29H43NO9S

Molecular Weight: 581.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](CSC(C)(C)C)CC[C@]35O)[C@@]2(O)[C@]14C

Standard InChI:  InChI=1S/C29H43NO9S/c1-15(2)26(35)20(38-19(32)17-9-8-12-30-17)27(36)22(6)14-25(34)23(26,7)29(27,37)28(39-25)18(31)16(10-11-24(22,28)33)13-40-21(3,4)5/h8-9,12,15-16,18,20,30-31,33-37H,10-11,13-14H2,1-7H3/t16-,18-,20-,22+,23+,24+,25+,26-,27-,28-,29-/m1/s1

Standard InChI Key:  OMKZVFANMCLLRC-OBRNTSPISA-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: 581.73

Molecular Weight (Monoisotopic): 581.2659

AlogP: 1.32

#Rotatable Bonds: 5

Polar Surface Area: 172.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.22

CX Basic pKa:

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 1.89

References

1. Jefferies PR, Lehmberg E, Lam WW, Casida JE..  (1993)  Bioactive ryanoids from nucleophilic additions to 4,12-seco-4,12-dioxoryanodine.,  36  (9): [PMID:8387597] [10.1021/jm00061a003]

Source

Source(1):

• Scientific Literature