ID: ALA4757665

Max Phase: Preclinical

Molecular Formula: C14H10Cl2N2O3

Molecular Weight: 325.15

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C14H10Cl2N2O3/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)

Standard InChI Key:  RAPJIPXYCVHSNT-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: 325.15

Molecular Weight (Monoisotopic): 324.0068

AlogP: 4.34

#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: 3.98

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.45

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