1-(5-((6-((3-Morpholinopropyl)amino)pyrimidin-4-yl)thio)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)urea

ID: ALA4537984

Chembl Id: CHEMBL4537984

PubChem CID: 155548841

Max Phase: Preclinical

Molecular Formula: C21H23F3N8O2S2

Molecular Weight: 540.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nnc(Sc2cc(NCCCN3CCOCC3)ncn2)s1

Standard InChI:  InChI=1S/C21H23F3N8O2S2/c22-21(23,24)14-2-4-15(5-3-14)28-18(33)29-19-30-31-20(36-19)35-17-12-16(26-13-27-17)25-6-1-7-32-8-10-34-11-9-32/h2-5,12-13H,1,6-11H2,(H,25,26,27)(H2,28,29,30,33)

Standard InChI Key:  WTSWGANJWKXVEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4537984

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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: 540.60

Molecular Weight (Monoisotopic): 540.1337

AlogP: 4.28

#Rotatable Bonds: 9

Polar Surface Area: 117.19

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.35

CX Basic pKa: 7.06

CX LogP: 3.02

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -2.32

References

1. Li W, Chu J, Fan T, Zhang W, Yao M, Ning Z, Wang M, Sun J, Zhao X, Wen A..  (2019)  Design and synthesis of novel 1-phenyl-3-(5-(pyrimidin-4-ylthio)-1,3,4-thiadiazol- 2-yl)urea derivatives with potent anti-CML activity throughout PI3K/AKT signaling pathway.,  29  (14): [PMID:31097376] [10.1016/j.bmcl.2019.05.005]

Source

Source(1):

• Scientific Literature