ID: ALA4099442

Max Phase: Preclinical

Molecular Formula: C35H60N7O19P3S

Molecular Weight: 1007.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC1OC(=O)C(CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)C1CO

Standard InChI:  InChI=1S/C35H60N7O19P3S/c1-4-5-6-7-8-9-10-23-21(15-43)22(34(48)59-23)17-65-14-13-37-25(44)11-12-38-32(47)29(46)35(2,3)18-57-64(54,55)61-63(52,53)56-16-24-28(60-62(49,50)51)27(45)33(58-24)42-20-41-26-30(36)39-19-40-31(26)42/h19-24,27-29,33,43,45-46H,4-18H2,1-3H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t21?,22?,23?,24-,27-,28-,29+,33-/m1/s1

Standard InChI Key:  JZPTYOWGVQBFLB-TZLYWUISSA-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: 1007.88

Molecular Weight (Monoisotopic): 1007.2878

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Makowski K, Mir JF, Mera P, Ariza X, Asins G, Hegardt FG, Herrero L, García J, Serra D..  (2017)  (-)-UB006: A new fatty acid synthase inhibitor and cytotoxic agent without anorexic side effects.,  131  [PMID:28324785] [10.1016/j.ejmech.2017.03.012]

Source

Source(1):

• Scientific Literature