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

ID: ALA5209851

PubChem CID: 168297952

Max Phase: Preclinical

Molecular Formula: C53H89N21O17

Molecular Weight: 1292.42

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

Standard InChI Key:  BFDYQYPQNIBMER-JYIPIEKWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA5209851

   ---

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: 1292.42

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