ID: ALA4740940

Max Phase: Preclinical

Molecular Formula: C20H16N2O4

Molecular Weight: 348.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(O)c(C(=O)O)c1

Standard InChI:  InChI=1S/C20H16N2O4/c23-18-10-9-16(12-17(18)19(24)25)22-20(26)21-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,23H,(H,24,25)(H2,21,22,26)

Standard InChI Key:  BRISALGJKGCDGB-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: 348.36

Molecular Weight (Monoisotopic): 348.1110

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 98.66

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.61

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -0.84

References

1. Brunner K,Maric S,Reshma RS,Almqvist H,Seashore-Ludlow B,Gustavsson AL,Poyraz Ö,Yogeeswari P,Lundbäck T,Vallin M,Sriram D,Schnell R,Schneider G.  (2016)  Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.,  59  (14): [PMID:27379713] [10.1021/acs.jmedchem.6b00674]

2. Brunner K, Steiner EM, Reshma RS, Sriram D, Schnell R, Schneider G..  (2017)  Profiling of in vitro activities of urea-based inhibitors against cysteine synthases from Mycobacterium tuberculosis.,  27  (19): [PMID:28882483] [10.1016/j.bmcl.2017.08.039]

Source

Source(1):

• Scientific Literature