ID: ALA4786399

Max Phase: Preclinical

Molecular Formula: C20H16N2O3

Molecular Weight: 332.36

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H16N2O3/c23-19(24)16-9-5-11-18(13-16)22-20(25)21-17-10-4-8-15(12-17)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H2,21,22,25)

Standard InChI Key:  FMMGJYWGPFRVFI-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: 332.36

Molecular Weight (Monoisotopic): 332.1161

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 4.42

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.94

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