ID: ALA5276564

Max Phase: Preclinical

Molecular Formula: C23H31N6O7P

Molecular Weight: 534.51

Representations

Canonical SMILES:  CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1N[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1

Standard InChI:  InChI=1S/C23H31N6O7P/c1-13(2)35-23(32)14(3)28-37(33,36-15-7-5-4-6-8-15)34-11-16-20(30)21(31)19(27-16)17-9-10-18-22(24)25-12-26-29(17)18/h4-10,12-14,16,19-21,27,30-31H,11H2,1-3H3,(H,28,33)(H2,24,25,26)/t14-,16+,19-,20+,21-,37-/m0/s1

Standard InChI Key:  HIGNBYKMXKZIAI-XRNGYBOJSA-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: 534.51

Molecular Weight (Monoisotopic): 534.1992

AlogP: 1.18

#Rotatable Bonds: 10

Polar Surface Area: 182.56

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.25

CX Basic pKa: 8.40

CX LogP: 0.45

CX LogD: -0.48

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.16

References

1. Sparrow KJ, Shrestha R, Wood JM, Clinch K, Hurst BL, Wang H, Gowen BB, Julander JG, Tarbet EB, McSweeney AM, Ward VK, Evans GB, Harris LD..  (2023)  An Isomer of Galidesivir That Potently Inhibits Influenza Viruses and Members of the Bunyavirales Order.,  14  (4): [PMID:37077387] [10.1021/acsmedchemlett.3c00048]

Source

Source(1):

• Scientific Literature