(2R)-4-[[(5S)-6-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S,2R)-1-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]amino]-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]amino]-6-oxo-hexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-4-oxo-butanoic acid

ID: ALA5198165

PubChem CID: 168287280

Max Phase: Preclinical

Molecular Formula: C53H89N21O17

Molecular Weight: 1292.43

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C53H89N21O17/c1-25(55)44(82)69-30(14-11-21-63-53(59)60)47(85)71-29(45(83)70-28(12-6-8-18-54)46(84)72-31(16-17-33(56)76)48(86)73-36(27(3)75)49(87)67-26(2)42(58)81)13-7-10-19-61-35(78)22-32(52(89)90)68-34(77)15-5-4-9-20-62-50(88)40-38(79)39(80)51(91-40)74-24-66-37-41(57)64-23-65-43(37)74/h23-32,36,38-40,51,75,79-80H,4-22,54-55H2,1-3H3,(H2,56,76)(H2,58,81)(H,61,78)(H,62,88)(H,67,87)(H,68,77)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,86)(H,89,90)(H2,57,64,65)(H4,59,60,63)/t25-,26-,27+,28-,29-,30-,31-,32+,36-,38-,39+,40-,51+/m0/s1

Standard InChI Key:  DZKZPXDNPVSTLC-RMMWAGDVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5198165

   ---

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: 1292.43

Molecular Weight (Monoisotopic): 1291.6745

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. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

Source

Source(1):

• Scientific Literature