((S)-2,2-difluoro-4-(2-((S)-3-methyl-2-(2-phenylacetamido)butanamido)acetamido)-3-oxopentanoyl)glycine

ID: ALA5204305

PubChem CID: 168293661

Max Phase: Preclinical

Molecular Formula: C22H28F2N4O7

Molecular Weight: 498.48

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C22H28F2N4O7/c1-12(2)18(28-15(29)9-14-7-5-4-6-8-14)20(34)25-10-16(30)27-13(3)19(33)22(23,24)21(35)26-11-17(31)32/h4-8,12-13,18H,9-11H2,1-3H3,(H,25,34)(H,26,35)(H,27,30)(H,28,29)(H,31,32)/t13-,18-/m0/s1

Standard InChI Key:  GNKYPFZGPQNMGU-UGSOOPFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204305

   ---

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: 498.48

Molecular Weight (Monoisotopic): 498.1926

AlogP: -0.60

#Rotatable Bonds: 13

Polar Surface Area: 170.77

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 0.20

CX LogD: -3.16

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.63

References

1. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A..  (2022)  Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery.,  65  (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093]

Source

Source(1):

• Scientific Literature