2-[4-[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]amino]-1-(1H-imidazol-4-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]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ID: ALA3963000

Chembl Id: CHEMBL3963000

PubChem CID: 134152521

Max Phase: Preclinical

Molecular Formula: C62H89N17O16S

Molecular Weight: 1360.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C62H89N17O16S/c1-37(2)55(62(95)67-31-50(81)71-48(28-41-30-65-36-68-41)61(94)73-46(26-39-10-6-5-7-11-39)60(93)72-44(56(64)89)16-25-96-4)75-57(90)38(3)69-59(92)47(27-40-29-66-43-13-9-8-12-42(40)43)74-58(91)45(14-15-49(63)80)70-51(82)32-76-17-19-77(33-52(83)84)21-23-79(35-54(87)88)24-22-78(20-18-76)34-53(85)86/h5-13,29-30,36-38,44-48,55,66H,14-28,31-35H2,1-4H3,(H2,63,80)(H2,64,89)(H,65,68)(H,67,95)(H,69,92)(H,70,82)(H,71,81)(H,72,93)(H,73,94)(H,74,91)(H,75,90)(H,83,84)(H,85,86)(H,87,88)/t38-,44-,45-,46-,47-,48-,55-/m0/s1

Standard InChI Key:  TWJHRVDBFOQLKH-NGHRJIQNSA-N

Alternative Forms

1. Parent:

   

   ALA3963000

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1360.56

Molecular Weight (Monoisotopic): 1359.6394

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.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

• Patent Bioactivity Data