C-posaconazole

ID: ALA1908108

PubChem CID: 10532764

Max Phase: Preclinical

Molecular Formula: C37H42F2N8O4

Molecular Weight: 700.79

Molecule Type: Small molecule

Names and Identifiers

Synonyms: C-posaconazole | C-posaconazole|CHEMBL1908108

Canonical SMILES:  CC[C@@H]([C@H](C)O)n1n[14cH]n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O

Standard InChI:  InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1/i25+2

Standard InChI Key:  RAGOYPUPXAKGKH-RMNHMKCFSA-N

Molfile:  

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M  ISO  1  20  14
M  END

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

Calculated Properties

Molecular Weight: 700.79

Molecular Weight (Monoisotopic): 700.3297

AlogP: 4.57

#Rotatable Bonds: 12

Polar Surface Area: 115.70

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.93

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.20

Np Likeness Score: -0.62

References

1. Kiang TK, Ensom MH, Chang TK..  (2005)  UDP-glucuronosyltransferases and clinical drug-drug interactions.,  106  (1): [PMID:15781124] [10.1016/j.pharmthera.2004.10.013]

Source

Source(1):

• Scientific Literature