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

ID: ALA5186704

PubChem CID: 168281064

Max Phase: Preclinical

Molecular Formula: C60H100N18O14

Molecular Weight: 1297.57

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](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/C60H100N18O14/c1-34(2)27-44(58(91)77-45(28-35(3)4)59(92)78-46(33-79)52(62)85)76-51(84)32-71-54(87)37(6)72-55(88)38(7)74-57(90)43(19-16-26-68-60(63)64)75-50(83)31-70-49(82)22-11-14-24-66-47(80)20-10-13-23-65-48(81)21-12-15-25-67-53(86)36(5)73-56(89)41(61)29-39-30-69-42-18-9-8-17-40(39)42/h8-9,17-18,30,34-38,41,43-46,69,79H,10-16,19-29,31-33,61H2,1-7H3,(H2,62,85)(H,65,81)(H,66,80)(H,67,86)(H,70,82)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,83)(H,76,84)(H,77,91)(H,78,92)(H4,63,64,68)/t36-,37-,38-,41-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  TXBRXRMMIUKLOR-HIXGFQDXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5186704

   ---

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: 1297.57

Molecular Weight (Monoisotopic): 1296.7666

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