ID: ALA4575974

Max Phase: Preclinical

Molecular Formula: C18H17NO5

Molecular Weight: 327.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC

Standard InChI:  InChI=1S/C18H17NO5/c1-4-23-16-9-12-13(10-15(16)22-3)19-17(24-18(12)20)11-7-5-6-8-14(11)21-2/h5-10H,4H2,1-3H3

Standard InChI Key:  MICLUGCMNGFNIQ-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: 327.34

Molecular Weight (Monoisotopic): 327.1107

AlogP: 3.27

#Rotatable Bonds: 5

Polar Surface Area: 70.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.68

References

1. White GV, Edgar EV, Holmes DS, Lewell XQ, Liddle J, Polyakova O, Smith KJ, Thorpe JH, Walker AL, Wang Y, Young RJ, Hovnanian A..  (2019)  Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.,  29  (6): [PMID:30691925] [10.1016/j.bmcl.2019.01.020]

Source

Source(1):

• Scientific Literature