(2S)-3-(2-(1-(tert-butoxycarbonyl)-4-chloro-1H-indol-2-yl)phenyl)-2-(4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamido)propanoic acid

ID: ALA5179108

PubChem CID: 168271780

Max Phase: Preclinical

Molecular Formula: C31H27ClN4O6

Molecular Weight: 587.03

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)n1c(-c2ccccc2C[C@H](NC(=O)c2cnc3ccccn3c2=O)C(=O)O)cc2c(Cl)cccc21

Standard InChI:  InChI=1S/C31H27ClN4O6/c1-31(2,3)42-30(41)36-24-12-8-11-22(32)20(24)16-25(36)19-10-5-4-9-18(19)15-23(29(39)40)34-27(37)21-17-33-26-13-6-7-14-35(26)28(21)38/h4-14,16-17,23H,15H2,1-3H3,(H,34,37)(H,39,40)/t23-/m0/s1

Standard InChI Key:  VCENIHRVOACZSU-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179108

   ---

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: 587.03

Molecular Weight (Monoisotopic): 586.1619

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 132.00

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.74

CX Basic pKa: 0.81

CX LogP: 4.51

CX LogD: 1.22

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -1.05

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