2-((S)-1-((S)-1-(2-((S)-1-((S)-1-(2-((S)-1-((S)-1-(2-((S)-1-((S)-1-(2-((S)-1-((S)-1-(2-((S)-1-((S)-1-(2-((S)-1-(2-(2-((S)-1-((S)-1-(2-((S)-1-((S)-1-(2-((S)-1-((S)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetamido)acetyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)acetic acid

ID: ALA4581312

PubChem CID: 155561357

Max Phase: Preclinical

Molecular Formula: C117H168N30O31

Molecular Weight: 2490.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1

Standard InChI:  InChI=1S/C117H168N30O31/c148-88(58-120-100(161)72-23-4-50-140(72)110(171)80-31-12-42-132(80)92(152)62-123-103(164)74-25-6-52-142(74)112(173)82-33-14-43-133(82)91(151)61-122-101(162)71-22-3-49-139(71)109(170)69-20-1-39-118-69)119-59-89(149)130-40-2-21-70(130)99(160)121-60-90(150)131-41-13-32-81(131)111(172)141-51-5-24-73(141)102(163)124-63-93(153)134-44-15-34-83(134)113(174)143-53-7-26-75(143)104(165)125-64-94(154)135-45-16-35-84(135)114(175)144-54-8-27-76(144)105(166)126-65-95(155)136-46-17-36-85(136)115(176)145-55-9-28-77(145)106(167)127-66-96(156)137-47-18-37-86(137)116(177)146-56-10-29-78(146)107(168)128-67-97(157)138-48-19-38-87(138)117(178)147-57-11-30-79(147)108(169)129-68-98(158)159/h69-87,118H,1-68H2,(H,119,148)(H,120,161)(H,121,160)(H,122,162)(H,123,164)(H,124,163)(H,125,165)(H,126,166)(H,127,167)(H,128,168)(H,129,169)(H,158,159)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m0/s1

Standard InChI Key:  TVKVLSGGUPTWKH-BINWAZOZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4581312

   ---

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: 2490.81

Molecular Weight (Monoisotopic): 2489.2492

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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