(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)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)hexanoic acid

ID: ALA4457523

PubChem CID: 155525903

Max Phase: Preclinical

Molecular Formula: C38H64N10O12

Molecular Weight: 852.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCC(=O)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/C38H64N10O12/c1-21(36(57)47-18-8-12-28(47)34(55)46-27(38(59)60)10-4-6-16-40)43-32(53)26(13-14-30(50)51)44-33(54)25(9-3-5-15-39)45-35(56)29-19-23(49)20-48(29)37(58)22(2)42-31(52)24-11-7-17-41-24/h21-29,41,49H,3-20,39-40H2,1-2H3,(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,46,55)(H,50,51)(H,59,60)/t21-,22-,23+,24-,25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  QZHSMBWINNZXCU-INNIVPSYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4457523

   ---

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: 852.99

Molecular Weight (Monoisotopic): 852.4705

AlogP: -3.64

#Rotatable Bonds: 24

Polar Surface Area: 345.02

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.56

CX Basic pKa: 10.48

CX LogP: -10.02

CX LogD: -11.59

Aromatic Rings: ┄

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: 0.06

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