2-(16-amino-12-(2-amino-2-oxoethyl)-9-(4-aminobutyl)-3-(benzo[d][1,3]dioxol-5-ylmethyl)-6-(2-methoxyethyl)-2,5,8,11-tetraoxo-3,6,9,12-tetraazahexadecyl)-2-(2-(1-(2-(1-(2-(2-(5-(5-(4-bromophenyl)thiophen-2-yl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl)-N-methylacetamido)acetyl)-2-(3-methoxypropanoyl)hydrazinyl)acetyl)-2-(4-chlorobenzoyl)hydrazinyl)acetyl)-N-phenylhydrazinecarboxamide

ID: ALA3827742

Chembl Id: CHEMBL3827742

PubChem CID: 127044615

Max Phase: Preclinical

Molecular Formula: C68H83BrClN17O18S

Molecular Weight: 1573.94

Molecule Type: Small molecule

Names and Identifiers

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)Cc1ccc2c(c1)OCO2)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/C68H83BrClN17O18S/c1-79(57(90)40-87-68(100)105-66(77-87)54-24-23-53(106-54)46-14-18-48(69)19-15-46)36-62(95)84(75-56(89)25-31-101-2)42-63(96)85(76-65(98)47-16-20-49(70)21-17-47)43-64(97)86(78-67(99)74-50-11-5-4-6-12-50)41-61(94)83(34-45-13-22-51-52(33-45)104-44-103-51)39-60(93)82(30-32-102-3)38-59(92)81(29-10-8-27-72)37-58(91)80(35-55(73)88)28-9-7-26-71/h4-6,11-24,33H,7-10,25-32,34-44,71-72H2,1-3H3,(H2,73,88)(H,75,89)(H,76,98)(H2,74,78,99)

Standard InChI Key:  OZKACVYHVAJULB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3827742

   ---

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

Calculated Properties

Molecular Weight: 1573.94

Molecular Weight (Monoisotopic): 1571.4695

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