(3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid

ID: ALA5206942

PubChem CID: 168296791

Max Phase: Preclinical

Molecular Formula: C63H92N12O15S

Molecular Weight: 1289.56

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C63H92N12O15S/c1-9-11-17-44(56(83)74-52(35(5)6)62(89)72-47(31-39-20-24-41(77)25-21-39)58(85)67-43(54(66)81)26-27-91-8)68-59(86)46(30-38-18-22-40(76)23-19-38)70-60(87)48(32-50(65)78)71-57(84)45(28-34(3)4)69-61(88)49(33-51(79)80)73-63(90)53(36(7)10-2)75-55(82)42(64)29-37-15-13-12-14-16-37/h12-16,18-25,34-36,42-49,52-53,76-77H,9-11,17,26-33,64H2,1-8H3,(H2,65,78)(H2,66,81)(H,67,85)(H,68,86)(H,69,88)(H,70,87)(H,71,84)(H,72,89)(H,73,90)(H,74,83)(H,75,82)(H,79,80)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1

Standard InChI Key:  MUKSNHGBPPPJKN-MCQRAFFVSA-N

Molfile:  

 
     RDKit          2D

 91 93  0  0  0  0  0  0  0  0999 V2000
  -10.7058   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9912    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -2.2676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9912    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5893    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5893    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 29 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 27 37  2  0
 26 38  1  1
 38 39  1  0
 40 39  2  0
 41 40  1  0
 42 41  2  0
 43 42  1  0
 39 44  1  0
 44 43  2  0
 42 45  1  0
 24 46  2  0
 23 47  1  6
 47 48  1  0
 47 49  1  0
 21 50  2  0
 20 51  1  1
 51 52  1  0
 18 53  2  0
 17 54  1  6
 54 55  1  0
 56 55  2  0
 57 56  1  0
 58 57  2  0
 59 58  1  0
 55 60  1  0
 60 59  2  0
 58 61  1  0
 15 62  2  0
 14 63  1  1
 63 64  1  0
 64 65  2  0
 64 66  1  0
 12 67  2  0
 11 68  1  6
 68 69  1  0
 69 70  1  0
 69 71  1  0
  9 72  2  0
  8 73  1  1
 73 74  1  0
 74 75  2  0
 74 76  1  0
  6 77  2  0
  5 78  1  0
 78 79  1  1
 78 80  1  0
 80 81  1  0
  3 82  2  0
  2 83  1  1
 83 84  1  0
 85 84  2  0
 86 85  1  0
 87 86  2  0
 88 87  1  0
 84 89  1  0
 89 88  2  0
 52 90  1  0
 90 91  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5206942

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1289.56

Molecular Weight (Monoisotopic): 1288.6526

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. Yoshida J, Takayama K, Kawada M..  (2022)  Short peptides derived from hGAPDH exhibit anti-cancer activity.,  71  [PMID:35964520] [10.1016/j.bmc.2022.116953]

Source

Source(1):

• Scientific Literature