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

ID: ALA4877294

PubChem CID: 164628920

Max Phase: Preclinical

Molecular Formula: C40H66N18O10

Molecular Weight: 959.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nn[nH]n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C40H66N18O10/c1-4-23-34(63)51-25(11-12-41)36(65)49-22(14-19(2)3)17-47-24(6-5-13-46-40(44)45)35(64)53-30(27(60)16-43)39(68)54-29(26(59)15-42)37(66)48-18-28(61)31(38(67)50-23)52-33(62)21-9-7-20(8-10-21)32-55-57-58-56-32/h4,7-10,19,22,24-31,47,59-61H,5-6,11-18,41-43H2,1-3H3,(H,48,66)(H,49,65)(H,50,67)(H,51,63)(H,52,62)(H,53,64)(H,54,68)(H4,44,45,46)(H,55,56,57,58)/b23-4-/t22-,24-,25-,26?,27?,28?,29?,30?,31?/m0/s1

Standard InChI Key:  MLYYQWWGRNZXHK-GVUVVLLISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877294

   ---

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: 959.08

Molecular Weight (Monoisotopic): 958.5209

AlogP: -7.33

#Rotatable Bonds: 15

Polar Surface Area: 470.84

Molecular Species: BASE

HBA: 18

HBD: 18

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 22

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.21

CX Basic pKa: 11.88

CX LogP: -8.13

CX LogD: -13.24

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: 0.57

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