2,2',2''-(10-(2-(((1r,4r)-4-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28-octaoxo-30,33-dioxa-2-thia-6,9,12,15,18,21,24,27-octaazapentatriacontan-35-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid

ID: ALA3981343

PubChem CID: 134156538

Max Phase: Preclinical

Molecular Formula: C73H115N19O20S

Molecular Weight: 1610.90

Molecule Type: Small molecule

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](CCC(N)=O)NC(=O)COCCOCCNC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C73H115N19O20S/c1-44(2)31-55(71(108)85-53(66(75)103)17-30-113-6)86-72(109)57(33-50-36-76-43-81-50)84-59(94)37-80-73(110)65(45(3)4)88-67(104)46(5)82-70(107)56(32-49-35-78-52-10-8-7-9-51(49)52)87-69(106)54(15-16-58(74)93)83-61(96)42-112-29-28-111-27-18-77-68(105)48-13-11-47(12-14-48)34-79-60(95)38-89-19-21-90(39-62(97)98)23-25-92(41-64(101)102)26-24-91(22-20-89)40-63(99)100/h7-10,35-36,43-48,53-57,65,78H,11-34,37-42H2,1-6H3,(H2,74,93)(H2,75,103)(H,76,81)(H,77,105)(H,79,95)(H,80,110)(H,82,107)(H,83,96)(H,84,94)(H,85,108)(H,86,109)(H,87,106)(H,88,104)(H,97,98)(H,99,100)(H,101,102)/t46-,47-,48-,53-,54-,55-,56-,57-,65-/m0/s1

Standard InChI Key:  XJZVOHJKHIVRMW-KIVXIWAJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3981343

   ---

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: 1610.90

Molecular Weight (Monoisotopic): 1609.8286

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