(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-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1R)-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]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

ID: ALA5198287

PubChem CID: 168287324

Max Phase: Preclinical

Molecular Formula: C67H108N18O13

Molecular Weight: 1373.71

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](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)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(N)=O

Standard InChI:  InChI=1S/C67H108N18O13/c1-40(2)34-52(59(70)91)84-65(97)53(35-41(3)4)82-58(90)39-78-60(92)42(5)79-61(93)43(6)80-64(96)51(21-17-33-76-67(71)72)81-57(89)24-12-15-31-74-55(87)22-10-14-30-73-56(88)23-11-16-32-75-63(95)50(20-9-13-29-68)83-66(98)54(36-44-25-27-46(86)28-26-44)85-62(94)48(69)37-45-38-77-49-19-8-7-18-47(45)49/h7-8,18-19,25-28,38,40-43,48,50-54,77,86H,9-17,20-24,29-37,39,68-69H2,1-6H3,(H2,70,91)(H,73,88)(H,74,87)(H,75,95)(H,78,92)(H,79,93)(H,80,96)(H,81,89)(H,82,90)(H,83,98)(H,84,97)(H,85,94)(H4,71,72,76)/t42-,43-,48-,50-,51-,52-,53+,54-/m0/s1

Standard InChI Key:  FJTHPSNEJUPLEQ-LFYCCYJNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5198287

   ---

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: 1373.71

Molecular Weight (Monoisotopic): 1372.8343

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