ID: ALA1651948

Max Phase: Preclinical

Molecular Formula: C36H50O9

Molecular Weight: 626.79

Molecule Type: Small molecule

Representations

Synonyms (1): Milbemycin Alpha11
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)=CC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3

Standard InChI:  InChI=1S/C36H50O9/c1-21(2)14-31(37)41-19-26-16-30-34(39)43-29-17-28(45-35(18-29)13-12-24(5)25(6)44-35)11-10-23(4)15-22(3)8-7-9-27-20-42-33(32(26)38)36(27,30)40/h7-10,14,16,22,24-25,28-30,32-33,38,40H,11-13,15,17-20H2,1-6H3/b8-7+,23-10+,27-9+/t22-,24-,25+,28+,29-,30-,32+,33+,35-,36+/m0/s1

Standard InChI Key:  BVWLKDQSGUWWQR-WJDUFONJSA-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: 626.79

Molecular Weight (Monoisotopic): 626.3455

AlogP: 5.02

#Rotatable Bonds: 3

Polar Surface Area: 120.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.54

CX Basic pKa:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: 2.54

References

1. Lamping E, Ranchod A, Nakamura K, Tyndall JD, Niimi K, Holmes AR, Niimi M, Cannon RD..  (2009)  Abc1p is a multidrug efflux transporter that tips the balance in favor of innate azole resistance in Candida krusei.,  53  (2): [PMID:19015352] [10.1128/aac.01095-08]

Source

Source(1):

• Scientific Literature