ID: ALA3633581

Max Phase: Preclinical

Molecular Formula: C40H51NO9

Molecular Weight: 689.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@@](C)(OC)c1ccccc1

Standard InChI:  InChI=1S/C40H51NO9/c1-9-10-12-17-28(3)33(50-38(45)40(6,48-8)31-19-13-11-14-20-31)24-22-27(2)21-23-30(5)36(43)35-32(42)26-34(49-37(35)44)29(4)18-15-16-25-41-39(46)47-7/h9-11,13-14,16-17,19-21,23,25-26,29,33,42H,12,15,18,22,24H2,1-8H3,(H,41,46)/b10-9+,25-16+,27-21+,28-17-,30-23+/t29-,33-,40+/m1/s1

Standard InChI Key:  IDZZHPZLWUVPAS-KNMMNNHNSA-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: 689.85

Molecular Weight (Monoisotopic): 689.3564

AlogP: 8.34

#Rotatable Bonds: 18

Polar Surface Area: 141.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.86

CX Basic pKa:

CX LogP: 8.38

CX LogD: 7.74

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 1.19

References

1. Schäberle TF, Schmitz A, Zocher G, Schiefer A, Kehraus S, Neu E, Roth M, Vassylyev DG, Stehle T, Bierbaum G, Hoerauf A, Pfarr K, König GM..  (2015)  Insights into Structure-Activity Relationships of Bacterial RNA Polymerase Inhibiting Corallopyronin Derivatives.,  78  (10): [PMID:26431157] [10.1021/acs.jnatprod.5b00175]

Source

Source(1):

• Scientific Literature