(2S)-6-amino-N-[5-[[5-[[5-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]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]-1-methyl-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: ALA5199142

PubChem CID: 168290916

Max Phase: Preclinical

Molecular Formula: C73H118N20O16

Molecular Weight: 1531.87

Names and Identifiers

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

Standard InChI:  InChI=1S/C73H118N20O16/c1-42(2)35-55(70(107)92-56(36-43(3)4)71(108)93-58(41-94)63(76)100)88-62(99)40-84-64(101)44(5)86-65(102)46(7)87-69(106)54(22-18-34-82-73(77)78)89-66(103)45(6)85-61(98)25-13-16-32-80-59(96)23-11-15-31-79-60(97)24-12-17-33-81-68(105)53(21-10-14-30-74)90-72(109)57(37-47-26-28-49(95)29-27-47)91-67(104)51(75)38-48-39-83-52-20-9-8-19-50(48)52/h8-9,19-20,26-29,39,42-46,51,53-58,83,94-95H,10-18,21-25,30-38,40-41,74-75H2,1-7H3,(H2,76,100)(H,79,97)(H,80,96)(H,81,105)(H,84,101)(H,85,98)(H,86,102)(H,87,106)(H,88,99)(H,89,103)(H,90,109)(H,91,104)(H,92,107)(H,93,108)(H4,77,78,82)/t44-,45-,46-,51-,53-,54-,55-,56-,57-,58-/m0/s1

Standard InChI Key:  JBYKRGPAKJPACX-JSXOOGAKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5199142

   ---

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: 1531.87

Molecular Weight (Monoisotopic): 1530.9035

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