ID: ALA4471712

Max Phase: Preclinical

Molecular Formula: C20H26ClN5O2

Molecular Weight: 403.91

Molecule Type: Unknown

Representations

Canonical SMILES:  O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc21

Standard InChI:  InChI=1S/C20H26ClN5O2/c21-20-24-18(23-13(9-3-1-4-9)10-5-2-6-10)14-19(25-20)26(8-22-14)15-11-7-12(11)16(27)17(15)28/h8-13,15-17,27-28H,1-7H2,(H,23,24,25)/t11-,12+,15+,16+,17-/m0/s1

Standard InChI Key:  BJGMUJOSNVRDQV-GHVWTTSJSA-N

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

Properties

Molecular Weight: 403.91

Molecular Weight (Monoisotopic): 403.1775

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 96.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 1.74

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: 0.09

References

1. Tosh DK, Rao H, Bitant A, Salmaso V, Mannes P, Lieberman DI, Vaughan KL, Mattison JA, Rothwell AC, Auchampach JA, Ciancetta A, Liu N, Cui Z, Gao ZG, Reitman ML, Gavrilova O, Jacobson KA..  (2019)  Design and in Vivo Characterization of A₁ Adenosine Receptor Agonists in the Native Ribose and Conformationally Constrained (N)-Methanocarba Series.,  62  (3): [PMID:30605331] [10.1021/acs.jmedchem.8b01662]

2. Tosh DK,Toti KS,Hurst BL,Julander JG,Jacobson KA.  (2020)  Structure activity relationship of novel antiviral nucleosides against Enterovirus A71.,  30  (23): [PMID:33031923] [10.1016/j.bmcl.2020.127599]

Source

Source(1):

• Scientific Literature