ID: ALA438250

Max Phase: Preclinical

Molecular Formula: C45H49NO12

Molecular Weight: 795.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc5ccccc5c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C45H49NO12/c1-25-31(55-34(49)20-18-27-17-19-28-13-11-12-16-30(28)21-27)23-45(53)39(57-40(51)29-14-9-8-10-15-29)37-43(5,32(48)22-33-44(37,24-54-33)58-26(2)47)38(50)36(35(25)42(45,3)4)56-41(52)46(6)7/h8-21,31-33,36-37,39,48,53H,22-24H2,1-7H3/b20-18+/t31-,32-,33+,36+,37-,39-,43+,44-,45+/m0/s1

Standard InChI Key:  AJYPYPLMEXNDLG-LOBQYUGYSA-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: 795.88

Molecular Weight (Monoisotopic): 795.3255

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 175.20

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.55

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.14

Np Likeness Score: 1.97

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