(2S,11aS)-tert-butyl 10-(2-aminoethyl)-2-(hexadecylsulfonamido)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-7-carboxylate

ID: ALA3133035

Chembl Id: CHEMBL3133035

PubChem CID: 11445232

Max Phase: Preclinical

Molecular Formula: C35H58N4O6S

Molecular Weight: 662.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)OC(C)(C)C)cc3C(=O)N2C1

Standard InChI:  InChI=1S/C35H58N4O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-46(43,44)37-28-25-31-33(41)38(22-21-36)30-20-19-27(34(42)45-35(2,3)4)24-29(30)32(40)39(31)26-28/h19-20,24,28,31,37H,5-18,21-23,25-26,36H2,1-4H3/t28-,31-/m0/s1

Standard InChI Key:  IDVYHAJEIDSMPG-IZEXYCQBSA-N

Alternative Forms

1. Parent:

   

   ALA3133035

   tert-butyl (6aS,8S)-5-(2-aminoethyl)-8-(hexadecylsulfonylamino)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-2-carboxylate

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: 662.94

Molecular Weight (Monoisotopic): 662.4077

AlogP: 5.93

#Rotatable Bonds: 20

Polar Surface Area: 139.11

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.50

CX Basic pKa: 8.98

CX LogP: 5.68

CX LogD: 4.24

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -0.54

References

1. Davda D, Martin BR..  (2014)  Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation.,  5  (3): [PMID:25558349] [10.1039/c3md00333g]

Source

Source(1):

• Scientific Literature