(2S,2'S)-dimethyl 2,2'-(6-(5-(4-(4,6-bis((S)-6-amino-1-methoxy-1-oxohexan-2-ylamino)-1,3,5-triazin-2-ylamino)butanamido)pentylamino)-1,3,5-triazine-2,4-diyl)bis(azanediyl)bis(6-aminohexanoate)

ID: ALA4874539

PubChem CID: 164626480

Max Phase: Preclinical

Molecular Formula: C43H79N17O9

Molecular Weight: 978.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCCCN)Nc1nc(NCCCCCNC(=O)CCCNc2nc(N[C@@H](CCCCN)C(=O)OC)nc(N[C@@H](CCCCN)C(=O)OC)n2)nc(N[C@@H](CCCCN)C(=O)OC)n1

Standard InChI:  InChI=1S/C43H79N17O9/c1-66-34(62)29(17-6-10-22-44)51-40-55-38(56-41(59-40)52-30(35(63)67-2)18-7-11-23-45)49-27-15-5-14-26-48-33(61)21-16-28-50-39-57-42(53-31(36(64)68-3)19-8-12-24-46)60-43(58-39)54-32(37(65)69-4)20-9-13-25-47/h29-32H,5-28,44-47H2,1-4H3,(H,48,61)(H3,49,51,52,55,56,59)(H3,50,53,54,57,58,60)/t29-,30-,31-,32-/m0/s1

Standard InChI Key:  SPQGUANYQILGLB-YDPTYEFTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874539

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 978.21

Molecular Weight (Monoisotopic): 977.6247

AlogP: 0.98

#Rotatable Bonds: 40

Polar Surface Area: 387.90

Molecular Species: BASE

HBA: 25

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.88

CX Basic pKa: 10.68

CX LogP: 1.13

CX LogD: -9.28

Aromatic Rings: 2

Heavy Atoms: 69

QED Weighted: 0.03

Np Likeness Score: -0.14

References

1. Nagaoka Y, Parvatkar P, Hirai G, Ohkanda J..  (2021)  Design, synthesis, and functional evaluation of triazine-based bivalent agents that simultaneously target the active site and hot spot of phosphatase Cdc25B.,  48  [PMID:34273487] [10.1016/j.bmcl.2021.128265]

Source

Source(1):

• Scientific Literature