ID: ALA4740650

Max Phase: Preclinical

Molecular Formula: C15H14N2O3

Molecular Weight: 270.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1

Standard InChI:  InChI=1S/C15H14N2O3/c1-10-5-7-12(8-6-10)16-15(20)17-13-4-2-3-11(9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)

Standard InChI Key:  TYCRWVKJQQIRNE-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: 270.29

Molecular Weight (Monoisotopic): 270.1004

AlogP: 3.34

#Rotatable Bonds: 3

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: 3.29

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.29

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