Methyl (2R)-1-(4-{[5-(2-{[(4-Fluoro-3-methoxyphenyl)-methyl]carbamoyl}eth-1-yn-1-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]methyl}benzoyl)pyrrolidine-2-carboxylate

ID: ALA4062094

PubChem CID: 137636861

Max Phase: Preclinical

Molecular Formula: C29H27FN4O7

Molecular Weight: 562.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1CCCN1C(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C29H27FN4O7/c1-40-24-14-19(7-11-22(24)30)15-31-25(35)12-10-21-17-33(29(39)32-26(21)36)16-18-5-8-20(9-6-18)27(37)34-13-3-4-23(34)28(38)41-2/h5-9,11,14,17,23H,3-4,13,15-16H2,1-2H3,(H,31,35)(H,32,36,39)/t23-/m1/s1

Standard InChI Key:  BEOILPOZRLMAQX-HSZRJFAPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4062094

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 562.55

Molecular Weight (Monoisotopic): 562.1864

AlogP: 1.18

#Rotatable Bonds: 7

Polar Surface Area: 139.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.10

References

1. Senn N, Ott M, Lanz J, Riedl R..  (2017)  Targeted Polypharmacology: Discovery of a Highly Potent Non-Hydroxamate Dual Matrix Metalloproteinase (MMP)-10/-13 Inhibitor.,  60  (23): [PMID:28953404] [10.1021/acs.jmedchem.7b01001]

Source

Source(1):

• Scientific Literature