(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide

ID: ALA3904006

Chembl Id: CHEMBL3904006

Cas Number: 55749-98-9

PubChem CID: 10033336

Max Phase: Preclinical

Molecular Formula: C38H57N11O7S

Molecular Weight: 812.01

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](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C38H57N11O7S/c1-20(2)13-29(36(54)47-28(33(40)51)11-12-57-6)48-37(55)30(15-24-17-41-19-44-24)46-31(50)18-43-38(56)32(21(3)4)49-34(52)22(5)45-35(53)26(39)14-23-16-42-27-10-8-7-9-25(23)27/h7-10,16-17,19-22,26,28-30,32,42H,11-15,18,39H2,1-6H3,(H2,40,51)(H,41,44)(H,43,56)(H,45,53)(H,46,50)(H,47,54)(H,48,55)(H,49,52)/t22-,26-,28-,29-,30-,32-/m0/s1

Standard InChI Key:  FDJOMAIZVIIHGU-XLJSZMODSA-N

Alternative Forms

1. Parent:

   

   ALA3904006

   Bombesin (8-14)

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: 812.01

Molecular Weight (Monoisotopic): 811.4163

AlogP: -0.50

#Rotatable Bonds: 23

Polar Surface Area: 288.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 7.66

CX LogP: -1.40

CX LogD: -1.91

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.06

Np Likeness Score: -0.35

References

1.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data