ID: ALA185849

Max Phase: Preclinical

Molecular Formula: C16H21NO6

Molecular Weight: 323.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H21NO6/c1-4-11(18)14-12(19)9-13(23-15(14)20)10(2)7-5-6-8-17-16(21)22-3/h6,8-10,19H,4-5,7H2,1-3H3,(H,17,21)/b8-6+

Standard InChI Key:  XPNRCUTUVXRSRV-SOFGYWHQSA-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: 323.35

Molecular Weight (Monoisotopic): 323.1369

AlogP: 2.69

#Rotatable Bonds: 7

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: 6.74

CX Basic pKa:

CX LogP: 2.29

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: 1.03

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