N-(1-(difluoromethyl)cyclopropyl)-1-((1-methyl-1H-pyrazol-3-yl)methyl)-3-((1-methyl-1H-pyrazol-4-yl)methyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

ID: ALA4456850

Chembl Id: CHEMBL4456850

PubChem CID: 155526220

Max Phase: Preclinical

Molecular Formula: C22H23F2N7O4S

Molecular Weight: 519.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1

Standard InChI:  InChI=1S/C22H23F2N7O4S/c1-28-8-5-15(26-28)13-30-18-4-3-16(36(34,35)27-22(6-7-22)20(23)24)9-17(18)19(32)31(21(30)33)12-14-10-25-29(2)11-14/h3-5,8-11,20,27H,6-7,12-13H2,1-2H3

Standard InChI Key:  YPJSTCOAXTXCOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456850

   ---

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: 519.53

Molecular Weight (Monoisotopic): 519.1500

AlogP: 0.80

#Rotatable Bonds: 8

Polar Surface Area: 125.81

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.86

CX Basic pKa: 2.13

CX LogP: 0.91

CX LogD: 0.89

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.99

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