ID: ALA454065

Max Phase: Preclinical

Molecular Formula: C21H22O7

Molecular Weight: 386.40

Molecule Type: Small molecule

Representations

Synonyms (1): CT-2108A
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C23OC3O1

Standard InChI:  InChI=1S/C21H22O7/c1-4-5-6-7-8-9-15-11-14-12-16(23)20(3,27-17(24)10-13(2)22)18(25)21(14)19(26-15)28-21/h4-9,11-13,19,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t13-,19?,20-,21?/m0/s1

Standard InChI Key:  DHOBWLDZMMCUPR-QBINLZOGSA-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: 386.40

Molecular Weight (Monoisotopic): 386.1366

AlogP: 1.84

#Rotatable Bonds: 6

Polar Surface Area: 102.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: 2.67

References

1. Laakso JA, Raulli R, McElhaney-Feser GE, Actor P, Underiner TL, Hotovec BJ, Mocek U, Cihlar RL, Broedel SE..  (2003)  CT2108A and B: New fatty acid synthase inhibitors as antifungal agents.,  66  (8): [PMID:12932120] [10.1021/np030046g]

Source

Source(1):

• Scientific Literature