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

ID: ALA4474415

PubChem CID: 155536835

Max Phase: Preclinical

Molecular Formula: C37H63N11O11

Molecular Weight: 837.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C37H63N11O11/c1-20(35(56)47-16-8-12-27(47)33(54)45-25(37(58)59)10-4-6-14-39)43-32(53)26(18-29(40)50)46-31(52)24(9-3-5-13-38)44-34(55)28-17-22(49)19-48(28)36(57)21(2)42-30(51)23-11-7-15-41-23/h20-28,41,49H,3-19,38-39H2,1-2H3,(H2,40,50)(H,42,51)(H,43,53)(H,44,55)(H,45,54)(H,46,52)(H,58,59)/t20-,21-,22+,23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  JGUDIPRIJLNTAG-LREWKDIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474415

   ---

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: 837.98

Molecular Weight (Monoisotopic): 837.4709

AlogP: -4.63

#Rotatable Bonds: 23

Polar Surface Area: 350.81

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.49

CX LogP: -8.85

CX LogD: -12.88

Aromatic Rings: ┄

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.04

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