6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexyl 2,6-bis((2-mercaptoethylamino)methyl)pyridin-4-ylcarbamate

ID: ALA3828633

Chembl Id: CHEMBL3828633

PubChem CID: 127044857

Max Phase: Preclinical

Molecular Formula: C28H47N7O4S3

Molecular Weight: 641.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOC(=O)Nc1cc(CNCCS)nc(CNCCS)c1

Standard InChI:  InChI=1S/C28H47N7O4S3/c36-25(8-4-3-7-24-26-23(19-42-24)34-27(37)35-26)31-9-5-1-2-6-12-39-28(38)33-20-15-21(17-29-10-13-40)32-22(16-20)18-30-11-14-41/h15-16,23-24,26,29-30,40-41H,1-14,17-19H2,(H,31,36)(H,32,33,38)(H2,34,35,37)/t23-,24-,26-/m0/s1

Standard InChI Key:  LQPVVRAVKKEONY-GNKBHMEESA-N

Alternative Forms

1. Parent:

   

   ALA3828633

   ---

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: 641.93

Molecular Weight (Monoisotopic): 641.2852

AlogP: 3.07

#Rotatable Bonds: 21

Polar Surface Area: 145.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.77

CX Basic pKa: 8.39

CX LogP: 1.57

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: -0.70

References

1. Radwan MO, Sonoda S, Ejima T, Tanaka A, Koga R, Okamoto Y, Fujita M, Otsuka M..  (2016)  Zinc-mediated binding of a low-molecular-weight stabilizer of the host anti-viral factor apolipoprotein B mRNA-editing enzyme, catalytic polypeptide-like 3G.,  24  (18): [PMID:27475536] [10.1016/j.bmc.2016.07.030]

2. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M..  (2019)  Minimum structural requirements for inhibitors of the zinc finger protein TRAF6.,  29  (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050]

Source

Source(1):

• Scientific Literature