(2S,2'S)-2,2'-(6-(5-(4-(4,6-bis((S)-1-carboxyethylamino)-1,3,5-triazin-2-ylamino)butanamido)pentylamino)-1,3,5-triazine-2,4-diyl)bis(azanediyl)dipropanoic acid

ID: ALA4858082

PubChem CID: 164610916

Max Phase: Preclinical

Molecular Formula: C27H43N13O9

Molecular Weight: 693.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H43N13O9/c1-13(18(42)43)31-24-35-22(36-25(39-24)32-14(2)19(44)45)29-11-7-5-6-10-28-17(41)9-8-12-30-23-37-26(33-15(3)20(46)47)40-27(38-23)34-16(4)21(48)49/h13-16H,5-12H2,1-4H3,(H,28,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H3,29,31,32,35,36,39)(H3,30,33,34,37,38,40)/t13-,14-,15-,16-/m0/s1

Standard InChI Key:  YJGZWFYWNMKNCB-VGWMRTNUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4858082

   ---

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: 693.72

Molecular Weight (Monoisotopic): 693.3307

AlogP: 0.19

#Rotatable Bonds: 24

Polar Surface Area: 327.82

Molecular Species: ZWITTERION

HBA: 17

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.43

CX Basic pKa: 9.11

CX LogP: -3.22

CX LogD: -9.99

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -0.35

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