ID: ALA2273095

Max Phase: Preclinical

Molecular Formula: C27H39NO10S

Molecular Weight: 569.67

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](CSCCO)CC[C@]35O)[C@@]2(O)[C@]14C

Standard InChI:  InChI=1S/C27H39NO10S/c1-14(2)24(34)19(37-18(31)16-6-5-9-28-16)25(35)20(3)13-23(33)21(24,4)27(25,36)26(38-23)17(30)15(12-39-11-10-29)7-8-22(20,26)32/h5-6,9,14-15,17,19,28-30,32-36H,7-8,10-13H2,1-4H3/t15-,17-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m1/s1

Standard InChI Key:  DQDRBNSOEPSOGE-LHQVUUEGSA-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: 569.67

Molecular Weight (Monoisotopic): 569.2295

AlogP: -0.48

#Rotatable Bonds: 7

Polar Surface Area: 192.93

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.22

CX Basic pKa:

CX LogP: -0.60

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: 2.06

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