(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]pentanediamide

ID: ALA3901298

Chembl Id: CHEMBL3901298

PubChem CID: 9988440

Max Phase: Preclinical

Molecular Formula: C43H65N13O9S

Molecular Weight: 940.14

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C43H65N13O9S/c1-22(2)15-31(41(63)53-30(37(46)59)13-14-66-6)55-42(64)33(17-26-19-47-21-50-26)52-35(58)20-49-43(65)36(23(3)4)56-38(60)24(5)51-40(62)32(54-39(61)28(44)11-12-34(45)57)16-25-18-48-29-10-8-7-9-27(25)29/h7-10,18-19,21-24,28,30-33,36,48H,11-17,20,44H2,1-6H3,(H2,45,57)(H2,46,59)(H,47,50)(H,49,65)(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,64)(H,56,60)/t24-,28-,30-,31-,32-,33-,36-/m0/s1

Standard InChI Key:  VZGJNCHEUPMLPM-DGKZTOLNSA-N

Alternative Forms

1. Parent:

   

   ALA3901298

   Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH(2)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 940.14

Molecular Weight (Monoisotopic): 939.4749

AlogP: -1.75

#Rotatable Bonds: 28

Polar Surface Area: 360.37

Molecular Species: NEUTRAL

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.51

CX Basic pKa: 7.92

CX LogP: -3.09

CX LogD: -3.79

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.31

References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data