(2-aminobenzo[d]thiazol-6-yl)benzo[d]oxazol-5-amine

ID: ALA4782541

Chembl Id: CHEMBL4782541

PubChem CID: 797121

Max Phase: Preclinical

Molecular Formula: C14H10N4OS

Molecular Weight: 282.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2oc(-c3ccc4nc(N)sc4c3)nc2c1

Standard InChI:  InChI=1S/C14H10N4OS/c15-8-2-4-11-10(6-8)17-13(19-11)7-1-3-9-12(5-7)20-14(16)18-9/h1-6H,15H2,(H2,16,18)

Standard InChI Key:  QWSDFTMKQIMRKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782541

   2-(2-Amino-1,3-benzothiazol-6-yl)-1,3-benzoxazol-5-amine

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: 282.33

Molecular Weight (Monoisotopic): 282.0575

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 90.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.05

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -1.67

References

1. Jiao P,Wang Y,Mao B,Wang B,Zhong Y,Jin H,Zhang L,Zhang L,Liu Z.  (2020)  Discovery of 2-(2-aminobenzo[d]thiazol-6-yl) benzo[d]oxazol-5-amine derivatives that regulated HPV relevant cellular pathway and prevented cervical cancer from abnormal proliferation.,  204  [PMID:32739649] [10.1016/j.ejmech.2020.112556]

Source

Source(1):

• Scientific Literature