(1S,2R,3S,4R,5S)-4-(7-(Ethylamino)-5-((5-fluorothiophen-2-yl)ethynyl)-3H-imidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

ID: ALA4764532

Chembl Id: CHEMBL4764532

PubChem CID: 162661816

Max Phase: Preclinical

Molecular Formula: C22H22FN5O3S

Molecular Weight: 455.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1cc(C#Cc2ccc(F)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12

Standard InChI:  InChI=1S/C22H22FN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1

Standard InChI Key:  FSNTXJTVVMUBFR-RQEHDQILSA-N

Alternative Forms

1. Parent:

   

   ALA4764532

   ---

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: 455.52

Molecular Weight (Monoisotopic): 455.1427

AlogP: 1.49

#Rotatable Bonds: 4

Polar Surface Area: 112.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.13

CX Basic pKa: 3.80

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: 0.10

References

1. Tosh DK,Salmaso V,Rao H,Campbell R,Bitant A,Gao ZG,Auchampach JA,Jacobson KA.  (2020)  Direct Comparison of (N)-Methanocarba and Ribose-Containing 2-Arylalkynyladenosine Derivatives as A Receptor Agonists.,  11  (10): [PMID:33062176] [10.1021/acsmedchemlett.9b00637]

Source

Source(1):

• Scientific Literature