(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(1S)-1-[[(1S)-1-[[(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]carbamoyl]propyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

ID: ALA5197385

PubChem CID: 168287242

Max Phase: Preclinical

Molecular Formula: C70H113N19O14

Molecular Weight: 1444.79

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)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/C70H113N19O14/c1-7-50(66(100)83-44(6)63(97)82-41-61(95)85-55(36-43(4)5)68(102)88-54(62(73)96)35-42(2)3)86-67(101)53(22-18-34-79-70(74)75)84-60(94)40-81-59(93)25-12-16-32-77-57(91)23-11-15-31-76-58(92)24-13-17-33-78-65(99)52(21-10-14-30-71)87-69(103)56(37-45-26-28-47(90)29-27-45)89-64(98)49(72)38-46-39-80-51-20-9-8-19-48(46)51/h8-9,19-20,26-29,39,42-44,49-50,52-56,80,90H,7,10-18,21-25,30-38,40-41,71-72H2,1-6H3,(H2,73,96)(H,76,92)(H,77,91)(H,78,99)(H,81,93)(H,82,97)(H,83,100)(H,84,94)(H,85,95)(H,86,101)(H,87,103)(H,88,102)(H,89,98)(H4,74,75,79)/t44-,49-,50-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  MHZIAJWURHRTFV-YYQNIRDASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5197385

   ---

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: 1444.79

Molecular Weight (Monoisotopic): 1443.8714

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