(3S,6S,9S,12S,18S,21S)-9-benzyl-21-carbamoyl-6-(hydroxymethyl)-18-isobutyl-12-isopropyl-3-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)-4,7,10,13,16,19-hexaoxo-5,8,11,14,17,20-hexaazapentacosan-1-oic acid

ID: ALA3360200

PubChem CID: 118724121

Max Phase: Preclinical

Molecular Formula: C41H57N11O13

Molecular Weight: 911.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C41H57N11O13/c1-6-7-13-25(36(42)57)46-37(58)26(16-21(2)3)45-31(54)19-43-41(62)33(22(4)5)49-39(60)27(17-23-11-9-8-10-12-23)47-40(61)29(20-53)48-38(59)28(18-32(55)56)44-24-14-15-30(52(63)64)35-34(24)50-65-51-35/h8-12,14-15,21-22,25-29,33,44,53H,6-7,13,16-20H2,1-5H3,(H2,42,57)(H,43,62)(H,45,54)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H,55,56)/t25-,26-,27-,28-,29-,33-/m0/s1

Standard InChI Key:  YWBFTJIACWLYAL-JYTZCBOFSA-N

Molfile:  

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M  CHG  2   6  -1   9   1
M  END

Alternative Forms

1. Parent:

   

   ALA3360200

   ---

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: 911.97

Molecular Weight (Monoisotopic): 911.4137

AlogP: -0.46

#Rotatable Bonds: 27

Polar Surface Area: 369.31

Molecular Species: ZWITTERION

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.14

CX Basic pKa: 22.82

CX LogP: -0.29

CX LogD: -3.36

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: -0.41

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