ID: ALA5206422

Max Phase: Preclinical

Molecular Formula: C21H19N3O

Molecular Weight: 329.40

Representations

Canonical SMILES:  C=Cc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1

Standard InChI:  InChI=1S/C21H19N3O/c1-2-16-10-11-20-19(13-16)23-21(22-14-18-9-6-12-25-18)24(20)15-17-7-4-3-5-8-17/h2-13H,1,14-15H2,(H,22,23)

Standard InChI Key:  ZKAMFJFYJMKGRV-UHFFFAOYSA-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: 329.40

Molecular Weight (Monoisotopic): 329.1528

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 42.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.53

CX LogP: 4.89

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.34

References

1. Chen L, Zhang Z, Tian H, Jiang S, Ji Y, Liu M, Shen J, Cao Z, Wang K..  (2022)  Synthesis of AC1903 analogs as potent transient receptor potential canonical channel 4/5 inhibitors and biological evaluation.,  68  [PMID:35653869] [10.1016/j.bmc.2022.116853]

Source

Source(1):

• Scientific Literature