ID: ALA1651950

Max Phase: Preclinical

Molecular Formula: C32H48O8

Molecular Weight: 560.73

Molecule Type: Small molecule

Representations

Synonyms (1): Milbemycin Beta9
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C32H48O8/c1-19-8-7-9-24(18-33)32(36)27(15-22(4)28(37-6)29(32)34)30(35)38-26-16-25(11-10-20(2)14-19)40-31(17-26)13-12-21(3)23(5)39-31/h7-10,15,19,21,23,25-29,33-34,36H,11-14,16-18H2,1-6H3/b8-7+,20-10+,24-9+/t19-,21-,23+,25+,26-,27-,28+,29+,31-,32+/m0/s1

Standard InChI Key:  HUGLSMLBRBBTGU-RFEBHRRASA-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: 560.73

Molecular Weight (Monoisotopic): 560.3349

AlogP: 4.14

#Rotatable Bonds: 2

Polar Surface Area: 114.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.43

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: 2.65

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