(2S,4R)-1-((2R)-2-tert-butyl-17-((6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-4,16-dioxo-6,9,12-trioxa-3,15-diazaheptadecane)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA5177351

PubChem CID: 168274149

Max Phase: Preclinical

Molecular Formula: C50H62ClN9O8S2

Molecular Weight: 1016.69

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H62ClN9O8S2/c1-28-31(4)70-49-42(28)43(34-13-15-36(51)16-14-34)55-38(46-58-57-32(5)60(46)49)24-40(62)52-17-18-66-19-20-67-21-22-68-26-41(63)56-45(50(6,7)8)48(65)59-25-37(61)23-39(59)47(64)54-29(2)33-9-11-35(12-10-33)44-30(3)53-27-69-44/h9-16,27,29,37-39,45,61H,17-26H2,1-8H3,(H,52,62)(H,54,64)(H,56,63)/t29-,37+,38-,39-,45-/m0/s1

Standard InChI Key:  SLPWRCRRHVRNRM-DQHNISQXSA-N

Molfile:  

 
     RDKit          2D

 70 76  0  0  0  0  0  0  0  0999 V2000
   -4.0203    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    1.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    1.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    1.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705    2.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454    4.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185    3.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    1.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564    0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.8328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -2.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -0.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8643   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3901   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -0.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626    1.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1923    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7671    1.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6453   -1.0572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8781   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6538   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1552   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192   -2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531   -3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5696   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193   -4.3731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686   -2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6644   -2.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0175    0.6077    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
  1  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  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
 15 17  2  0
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 25  2  0
 26 24  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  6
 29 31  1  1
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 37 35  2  0
 38 37  1  0
 39 38  2  0
 40 39  1  0
 41 40  2  0
 35 41  1  0
 42 39  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 42  2  0
 46 47  1  0
 48  8  1  6
 49 48  1  0
 49 50  1  0
 50 51  1  0
 52 51  2  0
 53 52  1  0
 54 53  2  0
 48 54  1  0
 49 55  2  0
 50 56  1  0
 56 57  2  0
 57 55  1  0
 51 58  1  0
 52 59  1  0
 59 60  2  0
 60 58  1  0
 61 53  1  0
 62 61  2  0
 63 62  1  0
 64 63  2  0
 65 64  1  0
 61 66  1  0
 66 65  2  0
 64 67  1  0
 60 68  1  0
 59 69  1  0
 56 70  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5177351

   ---

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: 1016.69

Molecular Weight (Monoisotopic): 1015.3851

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. Wang W, He S, Dong G, Sheng C..  (2022)  Nucleic-Acid-Based Targeted Degradation in Drug Discovery.,  65  (15.0): [PMID:35916496] [10.1021/acs.jmedchem.2c00875]

Source

Source(1):

• Scientific Literature