(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)-3-(1H-indol-3-yl)propanamido)propanoyl)pyrrolidine-2-carboxamido)hexanoic acid

ID: ALA4470773

PubChem CID: 155534715

Max Phase: Preclinical

Molecular Formula: C44H67N11O10

Molecular Weight: 910.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C44H67N11O10/c1-25(42(62)54-20-10-16-35(54)40(60)52-33(44(64)65)14-6-8-18-46)50-39(59)34(21-27-23-48-30-12-4-3-11-29(27)30)53-38(58)32(13-5-7-17-45)51-41(61)36-22-28(56)24-55(36)43(63)26(2)49-37(57)31-15-9-19-47-31/h3-4,11-12,23,25-26,28,31-36,47-48,56H,5-10,13-22,24,45-46H2,1-2H3,(H,49,57)(H,50,59)(H,51,61)(H,52,60)(H,53,58)(H,64,65)/t25-,26-,28+,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  UOJVWTILBUVFNN-DPUSOSISSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4470773

   ---

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: 910.09

Molecular Weight (Monoisotopic): 909.5072

AlogP: -1.78

#Rotatable Bonds: 23

Polar Surface Area: 323.51

Molecular Species: ZWITTERION

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.49

CX LogP: -5.65

CX LogD: -9.68

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.06

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