ID: ALA186235

Max Phase: Preclinical

Molecular Formula: C29H42N2O7

Molecular Weight: 530.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OCCN2CCOCC2)oc1=O

Standard InChI:  InChI=1S/C29H42N2O7/c1-5-6-9-21(2)11-12-23(4)27(33)26-24(32)20-25(38-28(26)34)22(3)10-7-8-13-30-29(35)37-19-16-31-14-17-36-18-15-31/h8,11-13,20,22,32H,5-7,9-10,14-19H2,1-4H3,(H,30,35)/b13-8+,21-11+,23-12+

Standard InChI Key:  OLIIPZMNWDUVQC-FNSWZRCKSA-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: 530.66

Molecular Weight (Monoisotopic): 530.2992

AlogP: 5.07

#Rotatable Bonds: 14

Polar Surface Area: 118.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa: 6.11

CX LogP: 4.60

CX LogD: 4.36

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 0.57

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