(S)-5-Benzyl-1-methyl-N-(5-methyl-4-thioxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

ID: ALA5188220

Chembl Id: CHEMBL5188220

PubChem CID: 168278314

Max Phase: Preclinical

Molecular Formula: C21H21N5O2S

Molecular Weight: 407.50

Names and Identifiers

Canonical SMILES:  CN1C(=S)[C@@H](NC(=O)c2nc(Cc3ccccc3)n(C)n2)COc2ccccc21

Standard InChI:  InChI=1S/C21H21N5O2S/c1-25-16-10-6-7-11-17(16)28-13-15(21(25)29)22-20(27)19-23-18(26(2)24-19)12-14-8-4-3-5-9-14/h3-11,15H,12-13H2,1-2H3,(H,22,27)/t15-/m0/s1

Standard InChI Key:  VLICSIWZUFEAMK-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5188220

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.50

Molecular Weight (Monoisotopic): 407.1416

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.04

References

1. Hao Y, Shao H, Qu Z, Li J, Shi Y, Zhang W, Yu J, Fu P, Zhuang C..  (2022)  Investigation on the chemical space of the substituted triazole thio-benzoxazepinone RIPK1 inhibitors.,  236  [PMID:35398729] [10.1016/j.ejmech.2022.114345]

Source

Source(1):

• Scientific Literature