(S)-4-(1-(carboxymethyl)-1H-tetrazol-5-yl)-2-(4-(((2,7-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(ethynyl)amino)-2-fluorobenzamido)butanoic acid

ID: ALA4531593

PubChem CID: 155546343

Max Phase: Preclinical

Molecular Formula: C27H25FN8O6

Molecular Weight: 576.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)c(F)c1

Standard InChI:  InChI=1S/C27H25FN8O6/c1-4-35(12-16-10-19-22(9-14(16)2)29-15(3)30-26(19)40)17-5-6-18(20(28)11-17)25(39)31-21(27(41)42)7-8-23-32-33-34-36(23)13-24(37)38/h1,5-6,9-11,21H,7-8,12-13H2,2-3H3,(H,31,39)(H,37,38)(H,41,42)(H,29,30,40)/t21-/m0/s1

Standard InChI Key:  IQAMWMQVSMLMHU-NRFANRHFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531593

   ---

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: 576.55

Molecular Weight (Monoisotopic): 576.1881

AlogP: 1.16

#Rotatable Bonds: 11

Polar Surface Area: 196.29

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.83

CX Basic pKa: 5.98

CX LogP: 0.15

CX LogD: -4.46

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.59

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