6,16-dimethyl-22,32,40,42-tetrapropoxy-(6S,16S)-5,8,11,14,17-pentaazahexacyclo[19.11.7.13,31.119,23.125,29.134,38]tritetraconta-1,3(41),19,21,23(43),25(42),26,28,31,34(40),35,37-dodecaene-4,7,15,18-tetraone

ID: ALA90285

PubChem CID: 44324280

Max Phase: Preclinical

Molecular Formula: C52H67N5O8

Molecular Weight: 890.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)N[C@@H](C)C(=O)NCCNCCNC(=O)[C@H](C)NC3=O

Standard InChI:  InChI=1S/C52H67N5O8/c1-7-21-62-45-35-13-11-14-36(45)26-40-30-44-32-42(48(40)65-24-10-4)28-38-16-12-15-37(46(38)63-22-8-2)27-41-31-43(29-39(25-35)47(41)64-23-9-3)51(60)56-33(5)49(58)54-19-17-53-18-20-55-50(59)34(6)57-52(44)61/h11-16,29-34,53H,7-10,17-28H2,1-6H3,(H,54,58)(H,55,59)(H,56,60)(H,57,61)/t33-,34-/m0/s1

Standard InChI Key:  BQZCHVNMHIDVMF-HEVIKAOCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA90285

   (6S,16S)-6,16-dimethyl-22,32,40,42-tetrapropoxy-5,8,11,14,17-pentazahexacyclo[19.11.7.13,31.119,23.125,29.134,38]tritetraconta-1,3(41),19(43),20,22,25,27,29(42),31,34(40),35,37-dodecaene-4,7,15,18-tetrone

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: 890.13

Molecular Weight (Monoisotopic): 889.4990

AlogP: 6.59

#Rotatable Bonds: 12

Polar Surface Area: 165.35

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 7.79

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.09

Np Likeness Score: 0.14

References

1. Casnati A, Fabbi M, Pelizzi N, Pochini A, Sansone F, Unguro R, Di Modugno E, Tarzia G.  (1996)  Synthesis, antimicrobial activity and binding properties of calix[4]arene based vancomycin mimics,  6  (22): [10.1016/S0960-894X(96)00493-3]

Source

Source(1):

• Scientific Literature