((S)-4-(2-((S)-2-((2S,3S)-2-acetamido-3-methylpentanamido)-3-methylbutanamido)acetamido)-2,2-difluoro-3-oxopentanoyl)glycine

ID: ALA5203212

PubChem CID: 168292771

Max Phase: Preclinical

Molecular Formula: C22H35F2N5O8

Molecular Weight: 535.55

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H35F2N5O8/c1-7-11(4)17(28-13(6)30)20(36)29-16(10(2)3)19(35)25-8-14(31)27-12(5)18(34)22(23,24)21(37)26-9-15(32)33/h10-12,16-17H,7-9H2,1-6H3,(H,25,35)(H,26,37)(H,27,31)(H,28,30)(H,29,36)(H,32,33)/t11-,12-,16-,17-/m0/s1

Standard InChI Key:  MUYLBDGWVJEFLX-SYWGBEHUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203212

   ---

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: 535.55

Molecular Weight (Monoisotopic): 535.2454

AlogP: -1.30

#Rotatable Bonds: 15

Polar Surface Area: 199.87

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: -0.83

CX LogD: -4.20

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.36

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