(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)-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-ureido-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

ID: ALA5202561

PubChem CID: 168294067

Max Phase: Preclinical

Molecular Formula: C69H110N18O15

Molecular Weight: 1431.75

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)=O)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(N)=O

Standard InChI:  InChI=1S/C69H110N18O15/c1-41(2)34-53(61(72)94)86-67(100)54(35-42(3)4)84-60(93)40-80-62(95)43(5)81-63(96)44(6)82-66(99)52(21-17-33-77-69(73)102)83-59(92)39-79-58(91)24-11-15-31-75-56(89)22-10-14-30-74-57(90)23-12-16-32-76-65(98)51(20-9-13-29-70)85-68(101)55(36-45-25-27-47(88)28-26-45)87-64(97)49(71)37-46-38-78-50-19-8-7-18-48(46)50/h7-8,18-19,25-28,38,41-44,49,51-55,78,88H,9-17,20-24,29-37,39-40,70-71H2,1-6H3,(H2,72,94)(H,74,90)(H,75,89)(H,76,98)(H,79,91)(H,80,95)(H,81,96)(H,82,99)(H,83,92)(H,84,93)(H,85,101)(H,86,100)(H,87,97)(H3,73,77,102)/t43-,44-,49-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  DEZXDIIBJCIMLC-CWACUWPGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202561

   ---

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: 1431.75

Molecular Weight (Monoisotopic): 1430.8398

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