REI-Abu-AKK-Abu-R

ID: ALA219374

PubChem CID: 44406766

Max Phase: Preclinical

Molecular Formula: C46H87N17O12

Molecular Weight: 1070.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

Standard InChI:  InChI=1S/C46H87N17O12/c1-4-27(2)37(63-42(72)32(19-20-36(66)67)61-39(69)29(49)13-9-25-56-45(50)51)43(73)55-24-11-17-34(64)58-28(3)38(68)60-31(15-6-8-22-48)41(71)62-30(14-5-7-21-47)40(70)54-23-12-18-35(65)59-33(44(74)75)16-10-26-57-46(52)53/h27-33,37H,4-26,47-49H2,1-3H3,(H,54,70)(H,55,73)(H,58,64)(H,59,65)(H,60,68)(H,61,69)(H,62,71)(H,63,72)(H,66,67)(H,74,75)(H4,50,51,56)(H4,52,53,57)/t27-,28-,29-,30-,31-,32-,33-,37-/m0/s1

Standard InChI Key:  ZGZAZINEUDVOON-RWCQAFHGSA-N

Molfile:  

     RDKit          2D

 75 74  0  0  1  0  0  0  0  0999 V2000
    4.6563   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -5.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -3.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -2.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -2.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6576   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5180   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6576   -5.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5180   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2327    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3722   -3.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3722   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8017   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0870   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6576   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6576   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9429   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0870   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -3.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5151   -4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -5.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546   -3.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694   -5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886   -5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886   -6.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -7.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  4  6  1  0
 14 18  1  0
 21 27  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 12 14  1  0
 14 13  2  0
 12 15  1  1
 15 16  1  0
 16 17  1  0
 17  7  1  0
 18 19  1  0
 19 21  1  0
 21 20  2  0
 19 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 28 27  1  1
 28 30  1  0
 30 29  2  0
 28 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
  6 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  2  0
 38 40  1  0
 48 52  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 45 46  1  0
 46 48  1  0
 48 47  2  0
 46 49  1  1
 49 50  1  0
 50 51  1  0
 51 41  1  0
 35 45  1  0
 57 58  1  0
 61 67  1  0
 53 54  1  0
 54 57  1  0
 57 55  2  0
 54 56  1  6
 58 59  1  0
 59 61  1  0
 61 60  2  0
 59 62  1  1
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 67 68  1  0
 68 70  1  0
 70 69  2  0
 68 71  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 40 70  1  0
  1 53  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA219374

   (4S)-5-[[(2S,3S)-1-[[4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-3-methyl-1-oxopentan-2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1070.31

Molecular Weight (Monoisotopic): 1069.6720

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. Vila-Perelló M, Tognon S, Sánchez-Vallet A, García-Olmedo F, Molina A, Andreu D..  (2006)  A minimalist design approach to antimicrobial agents based on a thionin template.,  49  (2): [PMID:16420028] [10.1021/jm050882i]

Source

Source(1):

• Scientific Literature