ID: ALA4778714

Max Phase: Preclinical

Molecular Formula: C14H11BrN2O3

Molecular Weight: 335.16

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc(Br)cc1)Nc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C14H11BrN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)

Standard InChI Key:  XLDDBXYVKMODRJ-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: 335.16

Molecular Weight (Monoisotopic): 333.9953

AlogP: 3.79

#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: 3.54

CX LogD: 0.34

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