(3S)-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)-9,10-difluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxamide

ID: ALA4876833

PubChem CID: 164626829

Max Phase: Preclinical

Molecular Formula: C45H67F2N15O13

Molecular Weight: 1064.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)C(NC(=O)c2cn3c4c(c(F)c(F)cc4c2=O)OC[C@@H]3C)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/C45H67F2N15O13/c1-5-23-38(68)57-25(8-9-48)39(69)58-26(11-18(2)3)41(71)56-24(7-6-10-53-45(51)52)40(70)60-32(28(64)14-50)44(74)61-31(27(63)13-49)42(72)54-15-29(65)33(43(73)55-23)59-37(67)21-16-62-19(4)17-75-36-30(47)22(46)12-20(34(36)62)35(21)66/h5,12,16,18-19,24-29,31-33,63-65H,6-11,13-15,17,48-50H2,1-4H3,(H,54,72)(H,55,73)(H,56,71)(H,57,68)(H,58,69)(H,59,67)(H,60,70)(H,61,74)(H4,51,52,53)/b23-5-/t19-,24-,25-,26-,27?,28?,29?,31?,32?,33?/m0/s1

Standard InChI Key:  NJZZMXUFZMRDNR-VKOXXUHUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876833

   ---

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: 1064.12

Molecular Weight (Monoisotopic): 1063.5011

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