Methyl N-(5-{[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-5-yl}carbamoyl)benzene]amido}-1H-1,3-benzodiazol-2-yl)carbamate

ID: ALA11864

Chembl Id: CHEMBL11864

PubChem CID: 136135827

Max Phase: Preclinical

Molecular Formula: C26H22N8O6

Molecular Weight: 542.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5[nH]c(NC(=O)OC)nc5c4)cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C26H22N8O6/c1-39-25(37)33-23-29-17-9-7-15(11-19(17)31-23)27-21(35)13-3-5-14(6-4-13)22(36)28-16-8-10-18-20(12-16)32-24(30-18)34-26(38)40-2/h3-12H,1-2H3,(H,27,35)(H,28,36)(H2,29,31,33,37)(H2,30,32,34,38)

Standard InChI Key:  CCWOFDGXVXEORG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11864

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 542.51

Molecular Weight (Monoisotopic): 542.1662

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 192.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 4.56

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.78

References

1. Kumar S, Seth M, Bhaduri AP, Visen PK, Misra A, Gupta S, Fatima N, Katiyar JC, Chatterjee RK, Sen AB..  (1984)  Syntheses and anthelmintic activity of alkyl 5(6)-(substituted-carbamoyl)- and 5(6)-(disubstituted-carbamoyl)benzimidazole-2-carbamates and related compounds.,  27  (8): [PMID:6540312] [10.1021/jm00374a025]

Source

Source(1):

• Scientific Literature