8-ethyl-5-oxo-2-(4-(3-(1-(4-(trifluoromethyl)phenyl)-1H-tetrazol-5-ylthio)propanoyl)piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

ID: ALA4519799

PubChem CID: 132279138

Max Phase: Preclinical

Molecular Formula: C25H24F3N9O4S

Molecular Weight: 603.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)CCSc4nnnn4-c4ccc(C(F)(F)F)cc4)CC3)nc21

Standard InChI:  InChI=1S/C25H24F3N9O4S/c1-2-34-14-18(22(40)41)20(39)17-13-29-23(30-21(17)34)36-10-8-35(9-11-36)19(38)7-12-42-24-31-32-33-37(24)16-5-3-15(4-6-16)25(26,27)28/h3-6,13-14H,2,7-12H2,1H3,(H,40,41)

Standard InChI Key:  SXMSZPODYQNLJD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4519799

   ---

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: 603.59

Molecular Weight (Monoisotopic): 603.1624

AlogP: 2.34

#Rotatable Bonds: 8

Polar Surface Area: 152.23

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.98

CX Basic pKa: 5.44

CX LogP: 3.11

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -2.15

References

1. Zhang J, Wang S, Ba Y, Xu Z..  (2019)  Tetrazole hybrids with potential anticancer activity.,  178  [PMID:31200236] [10.1016/j.ejmech.2019.05.071]

Source

Source(1):

• Scientific Literature