ID: ALA4583251

Max Phase: Preclinical

Molecular Formula: C22H22N4O5

Molecular Weight: 422.44

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)n[nH]c1-2

Standard InChI:  InChI=1S/C22H22N4O5/c1-28-14-5-6-15-13(9-14)10-16-19(15)24-25-20(16)22(27)26-23-11-12-7-17(29-2)21(31-4)18(8-12)30-3/h5-9,11H,10H2,1-4H3,(H,24,25)(H,26,27)/b23-11+

Standard InChI Key:  ZLIKPFXBYGQKQV-FOKLQQMPSA-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: 422.44

Molecular Weight (Monoisotopic): 422.1590

AlogP: 2.78

#Rotatable Bonds: 7

Polar Surface Area: 107.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.58

CX Basic pKa: 1.64

CX LogP: 2.71

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.93

References

1. Shareef MA, Sirisha K, Khan I, Sayeed IB, Jadav SS, Ramu G, Kumar CG, Kamal A, Babu BN..  (2019)  Design, synthesis, and antimicrobial evaluation of 1,4-dihydroindeno[1,2-c]pyrazole tethered carbohydrazide hybrids: exploring their in silico ADMET, ergosterol inhibition and ROS inducing potential.,  10  (5): [PMID:31191871] [10.1039/C9MD00155G]

Source

Source(1):

• Scientific Literature