ID: ALA4862898

Max Phase: Preclinical

Molecular Formula: C23H23N5O4

Molecular Weight: 433.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(=O)O)ccc2n1C[C@@H](O)c1ccccc1

Standard InChI:  InChI=1S/C23H23N5O4/c1-3-28-19(11-14(2)26-28)21(30)25-23-24-17-12-16(22(31)32)9-10-18(17)27(23)13-20(29)15-7-5-4-6-8-15/h4-12,20,29H,3,13H2,1-2H3,(H,31,32)(H,24,25,30)/t20-/m1/s1

Standard InChI Key:  IIZAWGXFXZVVAS-HXUWFJFHSA-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: 433.47

Molecular Weight (Monoisotopic): 433.1750

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 125.50

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.95

CX Basic pKa: 3.60

CX LogP: 1.96

CX LogD: -0.28

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.49

References

1. Song Z, Wang X, Zhang Y, Gu W, Shen A, Ding C, Li H, Xiao R, Geng M, Xie Z, Zhang A..  (2021)  Structure-Activity Relationship Study of Amidobenzimidazole Analogues Leading to Potent and Systemically Administrable Stimulator of Interferon Gene (STING) Agonists.,  64  (3.0): [PMID:33470814] [10.1021/acs.jmedchem.0c01900]

Source

Source(1):

• Scientific Literature