ID: ALA2273087

Max Phase: Preclinical

Molecular Formula: C31H39N3O9

Molecular Weight: 597.67

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(O)O[C@@]3(NNc2ccccc2)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]14C

Standard InChI:  InChI=1S/C31H39N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(34-33-19-10-7-6-8-11-19)24(4)16-27(38)25(28,5)31(40,43-30)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32-35,37-40H,3,13-14,16H2,1-2,4-5H3/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1

Standard InChI Key:  PYRINZYNCYDWOG-XEVAVSHMSA-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: 597.67

Molecular Weight (Monoisotopic): 597.2686

AlogP: 1.29

#Rotatable Bonds: 6

Polar Surface Area: 185.76

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.18

CX Basic pKa: 3.03

CX LogP: 3.05

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: 1.45

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