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

ID: ALA4462896

PubChem CID: 155529686

Max Phase: Preclinical

Molecular Formula: C39H68N10O10

Molecular Weight: 837.03

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C39H68N10O10/c1-5-22(2)31(36(55)44-23(3)37(56)48-19-11-15-29(48)34(53)46-28(39(58)59)13-7-9-17-41)47-33(52)27(12-6-8-16-40)45-35(54)30-20-25(50)21-49(30)38(57)24(4)43-32(51)26-14-10-18-42-26/h22-31,42,50H,5-21,40-41H2,1-4H3,(H,43,51)(H,44,55)(H,45,54)(H,46,53)(H,47,52)(H,58,59)/t22-,23-,24-,25+,26-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  HAHSBOHVECWHCS-HPHXFAMOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4462896

   ---

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: 837.03

Molecular Weight (Monoisotopic): 836.5120

AlogP: -2.46

#Rotatable Bonds: 23

Polar Surface Area: 307.72

Molecular Species: ZWITTERION

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.49

CX LogP: -6.07

CX LogD: -10.10

Aromatic Rings: ┄

Heavy Atoms: 59

QED Weighted: 0.05

Np Likeness Score: 0.01

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