(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[5-[[5-[[5-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-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]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

ID: ALA5200286

PubChem CID: 168291695

Max Phase: Preclinical

Molecular Formula: C71H113N19O15

Molecular Weight: 1472.80

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCCCCC(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C71H113N19O15/c1-42(2)35-54(63(73)98)89-68(103)55(36-43(3)4)87-62(97)41-82-64(99)44(5)83-65(100)45(6)84-67(102)53(22-18-34-79-71(74)75)86-61(96)40-81-60(95)25-12-16-32-77-58(93)23-11-15-31-76-59(94)24-13-17-33-78-66(101)52(21-10-14-30-72)88-69(104)56(37-47-26-28-49(92)29-27-47)90-70(105)57(85-46(7)91)38-48-39-80-51-20-9-8-19-50(48)51/h8-9,19-20,26-29,39,42-45,52-57,80,92H,10-18,21-25,30-38,40-41,72H2,1-7H3,(H2,73,98)(H,76,94)(H,77,93)(H,78,101)(H,81,95)(H,82,99)(H,83,100)(H,84,102)(H,85,91)(H,86,96)(H,87,97)(H,88,104)(H,89,103)(H,90,105)(H4,74,75,79)/t44-,45-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  NGDFEYOVAILVDZ-DFMIAAMVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200286

   ---

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: 1472.80

Molecular Weight (Monoisotopic): 1471.8664

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