(S)-2-(4-(4-(5-(4,6-bis((S)-1-carboxyethylamino)-1,3,5-triazin-2-ylamino)pentylamino)-4-oxobutylamino)-6-((S)-1-carboxy-2-(4-hydroxyphenyl)ethylamino)-1,3,5-triazin-2-ylamino)succinic acid

ID: ALA4873887

PubChem CID: 164619908

Max Phase: Preclinical

Molecular Formula: C34H47N13O12

Molecular Weight: 829.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](Nc1nc(NCCCCCNC(=O)CCCNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)n2)nc(N[C@@H](C)C(=O)O)n1)C(=O)O

Standard InChI:  InChI=1S/C34H47N13O12/c1-17(25(52)53)38-31-42-29(43-32(46-31)39-18(2)26(54)55)36-13-5-3-4-12-35-23(49)7-6-14-37-30-44-33(47-34(45-30)41-22(28(58)59)16-24(50)51)40-21(27(56)57)15-19-8-10-20(48)11-9-19/h8-11,17-18,21-22,48H,3-7,12-16H2,1-2H3,(H,35,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H3,36,38,39,42,43,46)(H3,37,40,41,44,45,47)/t17-,18-,21-,22-/m0/s1

Standard InChI Key:  ZRDOGEXDTMWYLG-GPHNJDIKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873887

   ---

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: 829.83

Molecular Weight (Monoisotopic): 829.3467

AlogP: 0.57

#Rotatable Bonds: 28

Polar Surface Area: 385.35

Molecular Species: ZWITTERION

HBA: 19

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.46

CX Basic pKa: 9.14

CX LogP: -2.49

CX LogD: -11.96

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -0.16

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