(3S)-3-{[(1S)-1-{[(1S)-1-({1-[({[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-acetamidopropanoic acid

ID: ALA3360202

PubChem CID: 118724123

Max Phase: Preclinical

Molecular Formula: C42H58N12O14

Molecular Weight: 955.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O

Standard InChI:  InChI=1S/C42H58N12O14/c1-5-6-12-26(37(43)60)48-39(62)28(17-22(2)3)47-33(57)20-45-38(61)27(15-16-44-25-13-14-32(54(66)67)36-35(25)52-68-53-36)49-40(63)29(18-24-10-8-7-9-11-24)50-42(65)31(21-55)51-41(64)30(19-34(58)59)46-23(4)56/h7-11,13-14,22,26-31,44,55H,5-6,12,15-21H2,1-4H3,(H2,43,60)(H,45,61)(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,65)(H,51,64)(H,58,59)/t26-,27?,28-,29-,30-,31-/m0/s1

Standard InChI Key:  STJNSGYDFCDVJA-YWAAILJDSA-N

Molfile:  

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M  CHG  2   1   1   4  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3360202

   ---

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: 955.00

Molecular Weight (Monoisotopic): 954.4195

AlogP: -1.59

#Rotatable Bonds: 29

Polar Surface Area: 398.41

Molecular Species: ACID

HBA: 16

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa: 0.24

CX LogP: -2.45

CX LogD: -5.64

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.37

References

1. Ma Z, Du L, Li M..  (2014)  Toward fluorescent probes for G-protein-coupled receptors (GPCRs).,  57  (20): [PMID:24983484] [10.1021/jm401823z]

Source

Source(1):

• Scientific Literature