(S)-9-(2-(3-(but-3-ynyl)-3H-diazirin-3-yl)ethoxy)-6-isopropyl-10-(methoxycarbonyl)-2-oxo-6,7-dihydro-2H-pyrido[2,1-a]isoquinoline-3-carboxylic acid

ID: ALA4756381

Chembl Id: CHEMBL4756381

PubChem CID: 162655971

Max Phase: Preclinical

Molecular Formula: C26H27N3O6

Molecular Weight: 477.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCC1(CCOc2cc3c(cc2C(=O)OC)-c2cc(=O)c(C(=O)O)cn2[C@H](C(C)C)C3)N=N1

Standard InChI:  InChI=1S/C26H27N3O6/c1-5-6-7-26(27-28-26)8-9-35-23-11-16-10-20(15(2)3)29-14-19(24(31)32)22(30)13-21(29)17(16)12-18(23)25(33)34-4/h1,11-15,20H,6-10H2,2-4H3,(H,31,32)/t20-/m0/s1

Standard InChI Key:  SESLHTLSTWKYKA-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4756381

   ---

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: 477.52

Molecular Weight (Monoisotopic): 477.1900

AlogP: 4.10

#Rotatable Bonds: 9

Polar Surface Area: 119.55

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.25

CX Basic pKa: ┄

CX LogP: 4.15

CX LogD: 0.71

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: 0.24

References

1. Zhang Q,Huang J,Chow HY,Wang J,Zhang Y,Fung YME,Ren Q,Li X.  (2020)  Development of DHQ-based chemical biology probe to profile cellular targets for HBV.,  30  (23.0): [PMID:33080351] [10.1016/j.bmcl.2020.127615]

Source

Source(1):

• Scientific Literature