ID: ALA4783699

Max Phase: Preclinical

Molecular Formula: C18H14N4O7S

Molecular Weight: 430.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cnc(S(=O)(=O)Oc2cccc3oc(=O)n(Cc4ccc([N+](=O)[O-])cc4)c23)c1

Standard InChI:  InChI=1S/C18H14N4O7S/c1-20-10-16(19-11-20)30(26,27)29-15-4-2-3-14-17(15)21(18(23)28-14)9-12-5-7-13(8-6-12)22(24)25/h2-8,10-11H,9H2,1H3

Standard InChI Key:  GYUQKGWOZVPCDY-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: 430.40

Molecular Weight (Monoisotopic): 430.0583

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 139.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.19

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.26

Np Likeness Score: -1.28

References

1. Tang L,Gao XH,Zhao B,Luo JR,Shi XY,Ge R,Ban SR,Li QS.  (2020)  Design and synthesis of new disubstituted benzoxazolone derivatives that act as iNOS inhibitors with potent anti-inflammatory activity against LPS-induced acute lung injury (ALI).,  28  (21.0): [PMID:33065432] [10.1016/j.bmc.2020.115733]

Source

Source(1):

• Scientific Literature