ID: ALA199932

Max Phase: Preclinical

Molecular Formula: C42H44O11

Molecular Weight: 724.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc5ccccc5c4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO

Standard InChI:  InChI=1S/C42H44O11/c1-24-31(51-33(45)18-16-27-15-17-28-11-9-10-14-30(28)21-27)22-42(49)38(52-39(48)29-12-7-6-8-13-29)35(25(2)36(46)37(47)34(24)40(42,4)5)41(53-26(3)44)23-50-32(41)19-20-43/h6-18,21,31-32,35,38,43,46,49H,19-20,22-23H2,1-5H3/b18-16+,36-25+/t31-,32+,35+,38-,41-,42+/m0/s1

Standard InChI Key:  XTWBLKZLMFUGNO-WUKRARGESA-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: 724.80

Molecular Weight (Monoisotopic): 724.2884

AlogP: 5.58

#Rotatable Bonds: 9

Polar Surface Area: 165.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: 1.70

References

1. Huang Q, Kirikae F, Kirikae T, Pepe A, Amin A, Respicio L, Slayden RA, Tonge PJ, Ojima I..  (2006)  Targeting FtsZ for antituberculosis drug discovery: noncytotoxic taxanes as novel antituberculosis agents.,  49  (2): [PMID:16420032] [10.1021/jm050920y]

Source

Source(1):

• Scientific Literature