ID: ALA4750343

Max Phase: Preclinical

Molecular Formula: C25H28N8O5

Molecular Weight: 520.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC

Standard InChI:  InChI=1S/C25H28N8O5/c1-30-8-10-31(11-9-30)17-6-5-16(13-18(17)33(35)36)32-14-27-22-21(23(26)34)28-24(29-25(22)32)15-4-7-19(37-2)20(12-15)38-3/h4-7,12-14,24,29H,8-11H2,1-3H3,(H2,26,34)

Standard InChI Key:  GREQUBMKQXGAHX-UHFFFAOYSA-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: 520.55

Molecular Weight (Monoisotopic): 520.2183

AlogP: 1.95

#Rotatable Bonds: 7

Polar Surface Area: 153.38

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.54

CX Basic pKa: 7.24

CX LogP: 2.09

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.16

References

1. Kalra, Sourav, Joshi, Gaurav, Kumar, Manvendra, Arora, Sahil, Kaur, Harsimrat, Singh, Sandeep, Munshi, Anjana, Kumar, Raj.  (2020)  Anticancer potential of some imidazole and fused imidazole derivatives: exploring the mechanism via epidermal growth factor receptor (EGFR) inhibition,  11  (8): [PMID:33479688] [10.1039/d0md00146e]

Source

Source(1):

• Scientific Literature