(S)-4-((S)-6-Amino-2-{(S)-2-[(2S,3R)-2-((S)-2-amino-propionylamino)-3-hydroxy-butyrylamino]-4-methyl-pentanoylamino}-hexanoylamino)-4-[(3S,6S,9S)-3-((S)-sec-butyl)-6-isobutyl-2,5,8-trioxo-1,4,7triaza-cyclotridec-9-ylcarbamoyl]-butyric acid

ID: ALA4466441

PubChem CID: 155531707

Max Phase: Preclinical

Molecular Formula: C42H76N10O11

Molecular Weight: 897.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)CCCCNC1=O

Standard InChI:  InChI=1S/C42H76N10O11/c1-9-24(6)33-41(62)45-19-13-11-15-28(37(58)49-31(21-23(4)5)40(61)51-33)46-38(59)29(16-17-32(54)55)48-36(57)27(14-10-12-18-43)47-39(60)30(20-22(2)3)50-42(63)34(26(8)53)52-35(56)25(7)44/h22-31,33-34,53H,9-21,43-44H2,1-8H3,(H,45,62)(H,46,59)(H,47,60)(H,48,57)(H,49,58)(H,50,63)(H,51,61)(H,52,56)(H,54,55)/t24-,25-,26+,27-,28-,29-,30-,31-,33-,34-/m0/s1

Standard InChI Key:  NFLXEDORQYAMLZ-VADOWIHESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4466441

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 897.13

Molecular Weight (Monoisotopic): 896.5695

AlogP: -1.46

#Rotatable Bonds: 24

Polar Surface Area: 342.37

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.00

CX Basic pKa: 10.19

CX LogP: -4.04

CX LogD: -4.73

Aromatic Rings: ┄

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.77

References

1. Thabault L, Brisson L, Brustenga C, Martinez Gache SA, Prévost JRC, Kozlova A, Spillier Q, Liberelle M, Benyahia Z, Messens J, Copetti T, Sonveaux P, Frédérick R..  (2020)  Interrogating the Lactate Dehydrogenase Tetramerization Site Using (Stapled) Peptides.,  63  (9): [PMID:32250117] [10.1021/acs.jmedchem.9b01955]

Source

Source(1):

• Scientific Literature