Ethyl 3-((4-chloro-2-nitro-5-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)phenyl)amino)propanoate

ID: ALA4066000

Chembl Id: CHEMBL4066000

PubChem CID: 137633366

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O5

Molecular Weight: 419.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C18H18ClN5O5/c1-2-29-17(25)5-6-20-15-9-13(11(19)8-16(15)24(27)28)21-10-3-4-12-14(7-10)23-18(26)22-12/h3-4,7-9,20-21H,2,5-6H2,1H3,(H2,22,23,26)

Standard InChI Key:  YWQQQESBZWBLHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4066000

   ---

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: 419.83

Molecular Weight (Monoisotopic): 419.0996

AlogP: 3.53

#Rotatable Bonds: 8

Polar Surface Area: 142.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: 1.41

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: -1.63

References

1. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y..  (2017)  Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design.,  25  (17): [PMID:28760529] [10.1016/j.bmc.2017.07.037]

Source

Source(1):

• Scientific Literature