ID: ALA2273080

Max Phase: Preclinical

Molecular Formula: C26H36N4O10

Molecular Weight: 564.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@]1(NNC(N)=O)O[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]14C

Standard InChI:  InChI=1S/C26H36N4O10/c1-12(2)23(36)17(38-16(32)14-7-6-10-28-14)25(37)19(4)11-22(35)20(23,5)26(40-25,30-29-18(27)33)24(39-22)15(31)13(3)8-9-21(19,24)34/h6-7,10,12,15,17,28,30-31,34-37H,3,8-9,11H2,1-2,4-5H3,(H3,27,29,33)/t15-,17-,19+,20+,21+,22+,23-,24-,25+,26-/m1/s1

Standard InChI Key:  PNTJJPURTIFPNQ-JSJSOBDWSA-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: 564.59

Molecular Weight (Monoisotopic): 564.2431

AlogP: -1.16

#Rotatable Bonds: 5

Polar Surface Area: 228.85

Molecular Species: NEUTRAL

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.44

CX Basic pKa: 0.99

CX LogP: 0.02

CX LogD: 0.02

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.12

Np Likeness Score: 1.62

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