1-ethyl-N-(1-(fluoromethyl)cyclopropyl)-3-((5-methylisoxazol-3-yl)methyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

ID: ALA4555002

Chembl Id: CHEMBL4555002

PubChem CID: 155556583

Max Phase: Preclinical

Molecular Formula: C19H21FN4O5S

Molecular Weight: 436.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)n(Cc2cc(C)on2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21

Standard InChI:  InChI=1S/C19H21FN4O5S/c1-3-23-16-5-4-14(30(27,28)22-19(11-20)6-7-19)9-15(16)17(25)24(18(23)26)10-13-8-12(2)29-21-13/h4-5,8-9,22H,3,6-7,10-11H2,1-2H3

Standard InChI Key:  KFMMUYOIQZVTHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555002

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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

Calculated Properties

Molecular Weight: 436.47

Molecular Weight (Monoisotopic): 436.1217

AlogP: 1.31

#Rotatable Bonds: 7

Polar Surface Area: 116.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.88

References

1. Acton B, Small HF, Smith KM, McGonagle A, Stowell AIJ, James DI, Hamilton NM, Hamilton N, Hitchin JR, Hutton CP, Waddell ID, Ogilvie DJ, Jordan AM..  (2019)  Fluoromethylcyclopropylamine derivatives as potential in vivo toxicophores - A cautionary disclosure.,  29  (4): [PMID:30616904] [10.1016/j.bmcl.2018.12.066]

Source

Source(1):

• Scientific Literature