ID: ALA185900

Max Phase: Preclinical

Molecular Formula: C23H31NO6

Molecular Weight: 417.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/C=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O

Standard InChI:  InChI=1S/C23H31NO6/c1-5-6-7-8-9-13-17(3)21(26)20-18(25)15-19(30-22(20)27)16(2)12-10-11-14-24-23(28)29-4/h8-9,11,13-16,25H,5-7,10,12H2,1-4H3,(H,24,28)/b9-8+,14-11+,17-13+

Standard InChI Key:  RUOQHXICUXBPJX-KUVHXLLHSA-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: 417.50

Molecular Weight (Monoisotopic): 417.2151

AlogP: 4.97

#Rotatable Bonds: 11

Polar Surface Area: 105.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.83

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.32

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: 1.50

References

1. Doundoulakis T, Xiang AX, Lira R, Agrios KA, Webber SE, Sisson W, Aust RM, Shah AM, Showalter RE, Appleman JR, Simonsen KB..  (2004)  Myxopyronin B analogs as inhibitors of RNA polymerase, synthesis and biological evaluation.,  14  (22): [PMID:15482944] [10.1016/j.bmcl.2004.08.045]

Source

Source(1):

• Scientific Literature