ID: ALA454066

Max Phase: Preclinical

Molecular Formula: C21H22O6

Molecular Weight: 370.40

Molecule Type: Small molecule

Representations

Synonyms (1): CT-2108B
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)C2=CO1

Standard InChI:  InChI=1S/C21H22O6/c1-4-5-6-7-8-9-16-11-15-12-18(23)21(3,20(25)17(15)13-26-16)27-19(24)10-14(2)22/h4-9,11-14,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t14-,21-/m0/s1

Standard InChI Key:  DWEOLLYPKQIHIN-JOAINMFFSA-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: 370.40

Molecular Weight (Monoisotopic): 370.1416

AlogP: 2.62

#Rotatable Bonds: 6

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 2.82

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