ID: ALA3828405

Max Phase: Preclinical

Molecular Formula: C49H58Br2ClN13O11S

Molecular Weight: 1232.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(Br)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C49H58Br2ClN13O11S/c1-75-25-24-62(28-42(68)61(23-5-3-21-54)27-41(67)60(26-40(55)66)22-4-2-20-53)43(69)29-64(59-48(73)56-37-16-12-35(51)13-17-37)44(70)30-63(57-46(72)33-8-14-36(52)15-9-33)45(71)31-65-49(74)76-47(58-65)39-19-18-38(77-39)32-6-10-34(50)11-7-32/h6-19H,2-5,20-31,53-54H2,1H3,(H2,55,66)(H,57,72)(H2,56,59,73)

Standard InChI Key:  YFBYVFHDSGPNAA-UHFFFAOYSA-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: 1232.41

Molecular Weight (Monoisotopic): 1229.2155

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. Sarma BK, Liu X, Kodadek T..  (2016)  Identification of selective covalent inhibitors of platelet activating factor acetylhydrolase 1B2 from the screening of an oxadiazolone-capped peptoid-azapeptoid hybrid library.,  24  (17): [PMID:27160052] [10.1016/j.bmc.2016.04.047]

Source

Source(1):

• Scientific Literature