(S)-6-amino-2-((S)-1-((S)-2-((2S,3R)-2-((S)-6-amino-2-((2S,4R)-4-hydroxy-1-((S)-2-((S)-pyrrolidine-2-carboxamido)propanoyl)pyrrolidine-2-carboxamido)hexanamido)-3-hydroxybutanamido)propanoyl)pyrrolidine-2-carboxamido)hexanoic acid

ID: ALA4458390

PubChem CID: 155526618

Max Phase: Preclinical

Molecular Formula: C37H64N10O11

Molecular Weight: 824.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C37H64N10O11/c1-20(35(55)46-17-9-13-27(46)32(52)44-26(37(57)58)11-5-7-15-39)42-34(54)29(22(3)48)45-31(51)25(10-4-6-14-38)43-33(53)28-18-23(49)19-47(28)36(56)21(2)41-30(50)24-12-8-16-40-24/h20-29,40,48-49H,4-19,38-39H2,1-3H3,(H,41,50)(H,42,54)(H,43,53)(H,44,52)(H,45,51)(H,57,58)/t20-,21-,22+,23+,24-,25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  MLZZPUGWKFDBSD-DMMHDJGKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4458390

   ---

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: 824.98

Molecular Weight (Monoisotopic): 824.4756

AlogP: -4.12

#Rotatable Bonds: 22

Polar Surface Area: 327.95

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.50

CX LogP: -8.03

CX LogD: -12.07

Aromatic Rings: ┄

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: 0.10

References

1. Langley GW, Abboud MI, Lohans CT, Schofield CJ..  (2019)  Inhibition of a viral prolyl hydroxylase.,  27  (12): [PMID:30737136] [10.1016/j.bmc.2019.01.018]

Source

Source(1):

• Scientific Literature