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

ID: ALA4444764

Chembl Id: CHEMBL4444764

PubChem CID: 155517419

Max Phase: Preclinical

Molecular Formula: C38H64N10O10

Molecular Weight: 820.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C38H64N10O10/c1-22(42-31(50)25-12-7-17-41-25)35(54)46-18-8-13-28(46)32(51)44-26(10-3-5-15-39)37(56)48-21-24(49)20-30(48)34(53)43-23(2)36(55)47-19-9-14-29(47)33(52)45-27(38(57)58)11-4-6-16-40/h22-30,41,49H,3-21,39-40H2,1-2H3,(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H,57,58)/t22-,23-,24+,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  MRNLBDSEVZAJAT-AGLCJZAPSA-N

Alternative Forms

1. Parent:

   

   ALA4444764

   ---

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: 820.99

Molecular Weight (Monoisotopic): 820.4807

AlogP: -3.00

#Rotatable Bonds: 20

Polar Surface Area: 298.93

Molecular Species: ZWITTERION

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.79

CX Basic pKa: 10.49

CX LogP: -7.13

CX LogD: -11.16

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.06

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