(S)-2-(4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxamido)-3-(4-(3-(3-p-tolylureido)prop-1-ynyl)phenyl)propanoic acid

ID: ALA5186116

PubChem CID: 168282654

Max Phase: Preclinical

Molecular Formula: C26H26BrN5O4

Molecular Weight: 552.43

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)NCC#Cc2ccc(C[C@H](NC(=O)c3nn(C)c(C)c3Br)C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C26H26BrN5O4/c1-16-6-12-20(13-7-16)29-26(36)28-14-4-5-18-8-10-19(11-9-18)15-21(25(34)35)30-24(33)23-22(27)17(2)32(3)31-23/h6-13,21H,14-15H2,1-3H3,(H,30,33)(H,34,35)(H2,28,29,36)/t21-/m0/s1

Standard InChI Key:  XFEBOKPGUIDSHM-NRFANRHFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5186116

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.43

Molecular Weight (Monoisotopic): 551.1168

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 125.35

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.74

CX Basic pKa: 0.10

CX LogP: 4.37

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.36

References

1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D..  (2021)  Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract.,  64  (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103]

Source

Source(1):

• Scientific Literature