ID: ALA3828744

Max Phase: Preclinical

Molecular Formula: C68H84BrClN18O18S

Molecular Weight: 1588.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)NC(=O)c1ccc(OC)cc1)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C68H84BrClN18O18S/c1-80(56(91)40-88-68(102)106-66(78-88)53-27-26-52(107-53)45-14-20-48(69)21-15-45)37-60(95)84(75-55(90)28-34-103-2)42-61(96)86(77-64(99)46-16-22-49(70)23-17-46)43-63(98)87(79-67(101)74-50-12-6-5-7-13-50)44-62(97)85(76-65(100)47-18-24-51(105-4)25-19-47)41-59(94)83(33-35-104-3)39-58(93)82(32-11-9-30-72)38-57(92)81(36-54(73)89)31-10-8-29-71/h5-7,12-27H,8-11,28-44,71-72H2,1-4H3,(H2,73,89)(H,75,90)(H,76,100)(H,77,99)(H2,74,79,101)

Standard InChI Key:  UWZMZVSLKFXELD-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: 1588.95

Molecular Weight (Monoisotopic): 1586.4804

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