(2S)-N-[(1S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[5-[5-[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]pentanoylamino]pentanoylamino]pentanoylamino]acetyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanamide

ID: ALA5197610

PubChem CID: 168285614

Max Phase: Preclinical

Molecular Formula: C66H103N19O17

Molecular Weight: 1434.67

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)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C66H103N19O17/c1-37(2)29-48(64(101)85-51(36-87)65(102)84-50(35-86)57(68)94)82-56(93)34-77-59(96)39(4)78-60(97)40(5)80-62(99)47(17-14-28-74-66(69)70)81-55(92)33-76-54(91)20-9-12-26-72-52(89)18-8-11-25-71-53(90)19-10-13-27-73-58(95)38(3)79-63(100)49(30-41-21-23-43(88)24-22-41)83-61(98)45(67)31-42-32-75-46-16-7-6-15-44(42)46/h6-7,15-16,21-24,32,37-40,45,47-51,75,86-88H,8-14,17-20,25-31,33-36,67H2,1-5H3,(H2,68,94)(H,71,90)(H,72,89)(H,73,95)(H,76,91)(H,77,96)(H,78,97)(H,79,100)(H,80,99)(H,81,92)(H,82,93)(H,83,98)(H,84,102)(H,85,101)(H4,69,70,74)/t38-,39-,40-,45-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  WOTBULYREJMRQG-LTVPXMSISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5197610

   ---

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: 1434.67

Molecular Weight (Monoisotopic): 1433.7779

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