ID: ALA5281049

Max Phase: Preclinical

Molecular Formula: C21H20ClN5O3S

Molecular Weight: 457.94

Representations

Canonical SMILES:  CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C21H20ClN5O3S/c1-23-19-15-13(7-10(26-19)3-4-11-5-6-14(22)31-11)27(9-25-15)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21-/m1/s1

Standard InChI Key:  QCISRXOREXVJGP-HJTIFDPFSA-N

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

Properties

Molecular Weight: 457.94

Molecular Weight (Monoisotopic): 457.0975

AlogP: 1.62

#Rotatable Bonds: 3

Polar Surface Area: 112.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa: 5.26

CX LogP: 1.54

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: 0.00

References

1. Jacobson KA, Salmaso V, Suresh RR, Tosh DK..  (2021)  Expanding the repertoire of methanocarba nucleosides from purinergic signaling to diverse targets.,  12  (11.0): [PMID:34825182] [10.1039/D1MD00167A]

Source

Source(1):

• Scientific Literature