N-((9S,12S,15S,Z)-3,6-bis(2-amino-1-hydroxyethyl)-15-(2-aminoethyl)-18-ethylidene-9-(3-guanidinopropyl)-22-hydroxy-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)-5-chlorobenzofuran-2-carboxamide

ID: ALA4879285

PubChem CID: 164627135

Max Phase: Preclinical

Molecular Formula: C41H63ClN14O12

Molecular Weight: 979.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)C(NC(=O)c2cc3cc(Cl)ccc3o2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C41H63ClN14O12/c1-4-21-33(60)52-23(9-10-43)34(61)53-24(12-18(2)3)36(63)51-22(6-5-11-48-41(46)47)35(62)54-31(26(58)16-45)40(67)56-30(25(57)15-44)38(65)49-17-27(59)32(39(66)50-21)55-37(64)29-14-19-13-20(42)7-8-28(19)68-29/h4,7-8,13-14,18,22-27,30-32,57-59H,5-6,9-12,15-17,43-45H2,1-3H3,(H,49,65)(H,50,66)(H,51,63)(H,52,60)(H,53,61)(H,54,62)(H,55,64)(H,56,67)(H4,46,47,48)/b21-4-/t22-,23-,24-,25?,26?,27?,30?,31?,32?/m0/s1

Standard InChI Key:  VBIHBOSZVFXTEW-GVWYWSRLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879285

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 979.49

Molecular Weight (Monoisotopic): 978.4438

AlogP: -5.58

#Rotatable Bonds: 14

Polar Surface Area: 446.59

Molecular Species: BASE

HBA: 16

HBD: 17

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 21

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.83

CX Basic pKa: 17.70

CX LogP: -7.84

CX LogD: -14.71

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: 0.63

References

1. Takiguchi S, Homma H, Fujisawa T, Hirota-Takahata Y, Ono Y, Kizuka M, Ishii Y, Yoshimura S, Nishi T..  (2021)  Syntheses and antimicrobial activities of ogipeptin derivatives.,  42  [PMID:33964447] [10.1016/j.bmcl.2021.128093]

Source

Source(1):

• Scientific Literature