rac-methyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

ID: ALA4435656

Chembl Id: CHEMBL4435656

PubChem CID: 155511200

Max Phase: Preclinical

Molecular Formula: C11H15NO2S2

Molecular Weight: 257.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)N1CCSC(c2cccs2)CC1

Standard InChI:  InChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3

Standard InChI Key:  GTUMUZDXWXZZSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435656

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.38

Molecular Weight (Monoisotopic): 257.0544

AlogP: 2.99

#Rotatable Bonds: 1

Polar Surface Area: 29.54

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -1.75

References

1. Johnson JA, Nicolaou CA, Kirberger SE, Pandey AK, Hu H, Pomerantz WCK..  (2019)  Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.,  10  (12): [PMID:31857841] [10.1021/acsmedchemlett.9b00414]

2. Johnson JA, Nicolaou CA, Kirberger SE, Pandey AK, Hu H, Pomerantz WCK..  (2019)  Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.,  10  (12): [PMID:31857841] [10.1021/acsmedchemlett.9b00414]

3. Johnson JA, Nicolaou CA, Kirberger SE, Pandey AK, Hu H, Pomerantz WCK..  (2019)  Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.,  10  (12): [PMID:31857841] [10.1021/acsmedchemlett.9b00414]

Source

Source(1):

• Scientific Literature