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

ID: ALA4873297

PubChem CID: 164620395

Max Phase: Preclinical

Molecular Formula: C37H53N13O12

Molecular Weight: 871.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)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/C37H53N13O12/c1-19(2)16-23(29(57)58)42-35-46-32(45-34(49-35)41-20(3)28(55)56)39-14-6-4-5-13-38-26(52)8-7-15-40-33-47-36(50-37(48-33)44-25(31(61)62)18-27(53)54)43-24(30(59)60)17-21-9-11-22(51)12-10-21/h9-12,19-20,23-25,51H,4-8,13-18H2,1-3H3,(H,38,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,39,41,42,45,46,49)(H3,40,43,44,47,48,50)/t20-,23-,24-,25-/m0/s1

Standard InChI Key:  XGRAEQDRYQNQQK-VDVKDMFPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873297

   ---

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: 871.91

Molecular Weight (Monoisotopic): 871.3937

AlogP: 1.60

#Rotatable Bonds: 30

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: 2.50

CX Basic pKa: 9.72

CX LogP: -1.22

CX LogD: -10.67

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.04

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