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)-3-(3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)propanamide

ID: ALA4878536

PubChem CID: 164625849

Max Phase: Preclinical

Molecular Formula: C44H70N16O13

Molecular Weight: 1031.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)C(NC(=O)CCc2nc(-c3ccc(OC)cc3)no2)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/C44H70N16O13/c1-5-24-37(65)54-26(14-15-45)38(66)55-27(17-21(2)3)40(68)53-25(7-6-16-50-44(48)49)39(67)58-34(29(62)19-47)43(71)59-33(28(61)18-46)41(69)51-20-30(63)35(42(70)52-24)56-31(64)12-13-32-57-36(60-73-32)22-8-10-23(72-4)11-9-22/h5,8-11,21,25-30,33-35,61-63H,6-7,12-20,45-47H2,1-4H3,(H,51,69)(H,52,70)(H,53,68)(H,54,65)(H,55,66)(H,56,64)(H,58,67)(H,59,71)(H4,48,49,50)/b24-5-/t25-,26-,27-,28?,29?,30?,33?,34?,35?/m0/s1

Standard InChI Key:  NHJMUBDZBXYMBL-STXNWJJESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878536

   ---

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: 1031.14

Molecular Weight (Monoisotopic): 1030.5308

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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