(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-guanidino-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]amino]-5-oxo-pentyl]hexanamide

ID: ALA5204006

PubChem CID: 168293769

Max Phase: Preclinical

Molecular Formula: C69H111N19O14

Molecular Weight: 1430.77

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)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/C69H111N19O14/c1-41(2)34-53(61(72)95)87-67(101)54(35-42(3)4)85-60(94)40-81-62(96)43(5)82-63(97)44(6)83-66(100)52(21-17-33-78-69(73)74)84-59(93)39-80-58(92)24-11-15-31-76-56(90)22-10-14-30-75-57(91)23-12-16-32-77-65(99)51(20-9-13-29-70)86-68(102)55(36-45-25-27-47(89)28-26-45)88-64(98)49(71)37-46-38-79-50-19-8-7-18-48(46)50/h7-8,18-19,25-28,38,41-44,49,51-55,79,89H,9-17,20-24,29-37,39-40,70-71H2,1-6H3,(H2,72,95)(H,75,91)(H,76,90)(H,77,99)(H,80,92)(H,81,96)(H,82,97)(H,83,100)(H,84,93)(H,85,94)(H,86,102)(H,87,101)(H,88,98)(H4,73,74,78)/t43-,44-,49-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  CTYCHVAQTAKLIC-CWACUWPGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204006

   ---

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: 1430.77

Molecular Weight (Monoisotopic): 1429.8558

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