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

ID: ALA4533490

PubChem CID: 155547492

Max Phase: Preclinical

Molecular Formula: C39H69N11O10

Molecular Weight: 852.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCCCN)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/C39H69N11O10/c1-23(37(57)49-20-10-15-30(49)35(55)48-29(39(59)60)13-5-8-18-42)45-33(53)27(11-3-6-16-40)46-34(54)28(12-4-7-17-41)47-36(56)31-21-25(51)22-50(31)38(58)24(2)44-32(52)26-14-9-19-43-26/h23-31,43,51H,3-22,40-42H2,1-2H3,(H,44,52)(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,59,60)/t23-,24-,25+,26-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  CJKZKXRWCQDEQI-RYWJELEGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533490

   ---

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: 852.05

Molecular Weight (Monoisotopic): 851.5229

AlogP: -3.37

#Rotatable Bonds: 25

Polar Surface Area: 333.74

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.67

CX LogP: -7.61

CX LogD: -14.09

Aromatic Rings: ┄

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: 0.00

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