ID: ALA3828528

Max Phase: Preclinical

Molecular Formula: C45H57BrClN13O13S

Molecular Weight: 1135.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C45H57BrClN13O13S/c1-72-21-20-57(25-37(63)56(19-5-3-17-49)24-36(62)55(23-35(50)61)18-4-2-16-48)38(64)26-59(54-44(70)51-22-41(67)68)39(65)27-58(52-42(69)30-8-12-32(47)13-9-30)40(66)28-60-45(71)73-43(53-60)34-15-14-33(74-34)29-6-10-31(46)11-7-29/h6-15H,2-5,16-28,48-49H2,1H3,(H2,50,61)(H,52,69)(H,67,68)(H2,51,54,70)

Standard InChI Key:  MGOVLMPHBHKVRP-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: 1135.45

Molecular Weight (Monoisotopic): 1133.2791

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