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

ID: ALA5183635

PubChem CID: 168280900

Max Phase: Preclinical

Molecular Formula: C69H110N20O16

Molecular Weight: 1475.76

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)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](CO)C(N)=O

Standard InChI:  InChI=1S/C69H110N20O16/c1-40(2)33-52(67(104)89-54(39-90)60(72)97)87-63(100)42(4)82-58(95)38-81-61(98)41(3)83-62(99)43(5)84-66(103)51(20-16-32-78-69(73)74)85-59(96)37-80-57(94)23-10-14-30-76-55(92)21-9-13-29-75-56(93)22-11-15-31-77-65(102)50(19-8-12-28-70)86-68(105)53(34-44-24-26-46(91)27-25-44)88-64(101)48(71)35-45-36-79-49-18-7-6-17-47(45)49/h6-7,17-18,24-27,36,40-43,48,50-54,79,90-91H,8-16,19-23,28-35,37-39,70-71H2,1-5H3,(H2,72,97)(H,75,93)(H,76,92)(H,77,102)(H,80,94)(H,81,98)(H,82,95)(H,83,99)(H,84,103)(H,85,96)(H,86,105)(H,87,100)(H,88,101)(H,89,104)(H4,73,74,78)/t41-,42-,43-,48-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  HGHNUWUJDKODLA-DDFWIJSPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5183635

   ---

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: 1475.76

Molecular Weight (Monoisotopic): 1474.8409

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