(S)-6-amino-2-((S)-1-((S)-2-((S)-2-((S)-6-amino-2-((2S,4R)-4-hydroxy-1-((S)-2-((S)-pyrrolidine-2-carboxamido)propanoyl)pyrrolidine-2-carboxamido)hexanamido)-5-guanidinopentanamido)propanoyl)pyrrolidine-2-carboxamido)hexanoic acid

ID: ALA4473429

PubChem CID: 155536275

Max Phase: Preclinical

Molecular Formula: C39H69N13O10

Molecular Weight: 880.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCCNC(=N)N)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/C39H69N13O10/c1-22(36(59)51-19-9-14-29(51)34(57)50-28(38(61)62)11-4-6-16-41)47-32(55)27(13-8-18-45-39(42)43)48-33(56)26(10-3-5-15-40)49-35(58)30-20-24(53)21-52(30)37(60)23(2)46-31(54)25-12-7-17-44-25/h22-30,44,53H,3-21,40-41H2,1-2H3,(H,46,54)(H,47,55)(H,48,56)(H,49,58)(H,50,57)(H,61,62)(H4,42,43,45)/t22-,23-,24+,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  SKAIJWADHYGICG-AGLCJZAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4473429

   ---

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: 880.06

Molecular Weight (Monoisotopic): 879.5290

AlogP: -4.24

#Rotatable Bonds: 25

Polar Surface Area: 369.62

Molecular Species: ZWITTERION

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 11.53

CX LogP: -7.48

CX LogD: -14.56

Aromatic Rings: ┄

Heavy Atoms: 62

QED Weighted: 0.02

Np Likeness Score: 0.05

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