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)-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide

ID: ALA4875845

PubChem CID: 164627424

Max Phase: Preclinical

Molecular Formula: C45H71Cl2N15O12

Molecular Weight: 1085.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)C(NC(=O)C2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)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/C45H71Cl2N15O12/c1-4-26-37(67)57-28(11-12-48)38(68)58-29(15-21(2)3)40(70)56-27(8-5-13-53-45(51)52)39(69)60-34(31(64)18-50)43(73)61-33(30(63)17-49)41(71)54-19-32(65)35(42(72)55-26)59-36(66)23-7-6-14-62(20-23)44(74)22-9-10-24(46)25(47)16-22/h4,9-10,16,21,23,27-35,63-65H,5-8,11-15,17-20,48-50H2,1-3H3,(H,54,71)(H,55,72)(H,56,70)(H,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,73)(H4,51,52,53)/b26-4-/t23?,27-,28-,29-,30?,31?,32?,33?,34?,35?/m0/s1

Standard InChI Key:  XTDNTOUMMRQFDW-FNGVTFJISA-N

Molfile:  

 
     RDKit          2D

 74 76  0  0  0  0  0  0  0  0999 V2000
   35.5891   -4.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2944   -4.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9997   -4.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9997   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5891   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2944   -2.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5812   -1.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8759   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8791   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1662   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1623   -0.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1743   -3.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7578   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7086   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4151   -3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1240   -2.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7109   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7068   -4.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2920   -5.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9985   -5.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9961   -6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7074   -5.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2873   -6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7027   -7.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4116   -6.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5807   -6.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2849   -7.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5760   -8.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5736   -9.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2801   -9.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8695   -7.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8718   -6.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1606   -8.2194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4541   -7.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7452   -8.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4564   -6.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0387   -7.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3298   -8.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1653   -6.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7499   -6.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7523   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0458   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4612   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1677   -5.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3369   -5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6304   -5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3345   -6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4635   -4.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7570   -4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0481   -4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3416   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6327   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9262   -4.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2173   -4.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5108   -4.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2149   -5.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0529   -2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1181   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4139   -5.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1135   -7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8160   -8.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5273   -7.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5316   -7.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8247   -6.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2419   -6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9470   -7.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2470   -5.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9371   -7.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6414   -8.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3527   -7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3552   -7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6503   -6.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0583   -8.2554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   42.6359   -9.0646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  5  6  1  0
  5  9  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  3 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 23 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 35 37  1  0
 37 38  1  0
 36 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 43 48  1  0
 48 49  1  0
 49 13  1  0
 49 50  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 13 57  2  0
 25 58  1  0
 25 59  2  0
 58 60  1  0
 58 64  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 66 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 66  1  0
 70 73  1  0
 69 74  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875845

   ---

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: 1085.06

Molecular Weight (Monoisotopic): 1083.4784

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