ID: ALA4474898

Max Phase: Preclinical

Molecular Formula: C19H25N3S

Molecular Weight: 327.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nc3ccccc3[nH]1)C2

Standard InChI:  InChI=1S/C19H25N3S/c1-18(2)13-8-9-19(18,3)16(12-13)20-10-11-23-17-21-14-6-4-5-7-15(14)22-17/h4-7,13H,8-12H2,1-3H3,(H,21,22)/b20-16+/t13-,19+/m1/s1

Standard InChI Key:  NTUHFSKVZJRWCE-GBLRRJHTSA-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: 327.50

Molecular Weight (Monoisotopic): 327.1769

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 41.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.46

CX Basic pKa: 6.84

CX LogP: 4.93

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.39

References

1. Yarovaya OI, Sokolova AS, Mainagashev IY, Volobueva AS, Lantseva K, Borisevich SS, Shtro AA, Zarubaev VV, Salakhutdinov NF..  (2019)  Synthesis and structure-activity relationships of novel camphecene analogues as anti-influenza agents.,  29  (23): [PMID:31668423] [10.1016/j.bmcl.2019.126745]

Source

Source(1):

• Scientific Literature