ID: ALA65742

Max Phase: Preclinical

Molecular Formula: C18H12N2O2

Molecular Weight: 288.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1

Standard InChI:  InChI=1S/C18H12N2O2/c19-11-12-5-7-15(8-6-12)20-18(22)16-9-13-3-1-2-4-14(13)10-17(16)21/h1-10,21H,(H,20,22)

Standard InChI Key:  DRBIYQSSEMTUJQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.31

Molecular Weight (Monoisotopic): 288.0899

AlogP: 3.67

#Rotatable Bonds: 2

Polar Surface Area: 73.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.15

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.21

References

1. Vaillancourt VA, Cudahy MM, Staley SA, Brideau RJ, Conrad SJ, Knechtel ML, Oien NL, Wieber JL, Yagi Y, Wathen MW..  (2000)  Naphthalene carboxamides as inhibitors of human cytomegalovirus DNA polymerase.,  10  (18): [PMID:10999475] [10.1016/s0960-894x(00)00402-9]

2. Chae HD, Cox N, Capolicchio S, Lee JW, Horikoshi N, Kam S, Ng AA, Edwards J, Butler TL, Chan J, Lee Y, Potter G, Capece MC, Liu CW, Wakatsuki S, Smith M, Sakamoto KM..  (2019)  SAR optimization studies on modified salicylamides as a potential treatment for acute myeloid leukemia through inhibition of the CREB pathway.,  29  (16): [PMID:31253529] [10.1016/j.bmcl.2019.06.023]

Source

Source(1):

• Scientific Literature