ID: ALA4857745

Max Phase: Preclinical

Molecular Formula: C27H33N3O4

Molecular Weight: 463.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(N2CC34C=CC(C)(O3)C(C(=O)N/N=C3\C(C)(C)[C@H]5CC[C@]3(C)C5)C4C2=O)cc1

Standard InChI:  InChI=1S/C27H33N3O4/c1-24(2)16-10-11-25(3,14-16)23(24)29-28-21(31)19-20-22(32)30(17-6-8-18(33-5)9-7-17)15-27(20)13-12-26(19,4)34-27/h6-9,12-13,16,19-20H,10-11,14-15H2,1-5H3,(H,28,31)/b29-23+/t16-,19?,20?,25+,26?,27?/m0/s1

Standard InChI Key:  WZYTXAHSBSQMAY-MFOLOTLHSA-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: 463.58

Molecular Weight (Monoisotopic): 463.2471

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 80.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.76

CX Basic pKa: 1.25

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: 0.45

References

1. Yarovaya OI, Kovaleva KS, Zaykovskaya AA, Yashina LN, Scherbakova NS, Scherbakov DN, Borisevich SS, Zubkov FI, Antonova AS, Peshkov RY, Eltsov IV, Pyankov OV, Maksyutov RA, Salakhutdinov NF..  (2021)  New class of hantaan virus inhibitors based on conjugation of the isoindole fragment to (+)-camphor or (-)-fenchone hydrazonesv.,  40  [PMID:33705902] [10.1016/j.bmcl.2021.127926]

Source

Source(1):

• Scientific Literature