(S)-N-(2-Azidoethyl)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide

ID: ALA4228480

Chembl Id: CHEMBL4228480

PubChem CID: 145970033

Max Phase: Preclinical

Molecular Formula: C21H21ClN8OS

Molecular Weight: 468.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN=[N+]=[N-])c1nnc(C)n1-2

Standard InChI:  InChI=1S/C21H21ClN8OS/c1-11-12(2)32-21-18(11)19(14-4-6-15(22)7-5-14)26-16(20-28-27-13(3)30(20)21)10-17(31)24-8-9-25-29-23/h4-7,16H,8-10H2,1-3H3,(H,24,31)/t16-/m0/s1

Standard InChI Key:  BGBGKWCNRQXMGZ-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4228480

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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: 468.97

Molecular Weight (Monoisotopic): 468.1248

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 120.93

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -10.29

CX Basic pKa: 4.21

CX LogP: 3.60

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.02

References

1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature