(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]-N-[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide

ID: ALA5170622

PubChem CID: 168268972

Max Phase: Preclinical

Molecular Formula: C119H184N36O27S

Molecular Weight: 2583.07

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C119H184N36O27S/c1-60(2)43-83(98(122)163)141-93(161)55-133-103(168)82(37-42-183-15)144-108(173)85(45-62(5)6)147-107(172)84(44-61(3)4)142-94(162)54-132-99(164)65(11)137-100(165)66(12)138-104(169)79(26-20-39-129-118(123)124)140-92(160)56-134-114(179)95(63(7)8)153-116(181)97(68(14)157)154-112(177)89(50-73-53-128-59-136-73)150-110(175)87(47-70-31-35-75(159)36-32-70)148-106(171)81(27-21-40-130-119(125)126)145-113(178)91-28-22-41-155(91)117(182)90(57-156)151-101(166)67(13)139-115(180)96(64(9)10)152-111(176)88(49-72-52-127-58-135-72)149-105(170)80(25-18-19-38-120)143-109(174)86(46-69-29-33-74(158)34-30-69)146-102(167)77(121)48-71-51-131-78-24-17-16-23-76(71)78/h16-17,23-24,29-36,51-53,58-68,77,79-91,95-97,131,156-159H,18-22,25-28,37-50,54-57,120-121H2,1-15H3,(H2,122,163)(H,127,135)(H,128,136)(H,132,164)(H,133,168)(H,134,179)(H,137,165)(H,138,169)(H,139,180)(H,140,160)(H,141,161)(H,142,162)(H,143,174)(H,144,173)(H,145,178)(H,146,167)(H,147,172)(H,148,171)(H,149,170)(H,150,175)(H,151,166)(H,152,176)(H,153,181)(H,154,177)(H4,123,124,129)(H4,125,126,130)/t65-,66-,67-,68+,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,95-,96-,97-/m0/s1

Standard InChI Key:  UFIIXHNINPVADF-BKMDBHAQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5170622

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2583.07

Molecular Weight (Monoisotopic): 2581.3852

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. Nguyen T, Decker AM, Snyder RW, Tonetti EC, Gamage TF, Zhang Y..  (2022)  Neuropeptide B/W receptor 1 peptidomimetic agonists: Structure-activity relationships and plasma stability.,  231  [PMID:35101647] [10.1016/j.ejmech.2022.114149]

Source

Source(1):

• Scientific Literature