(S)-2-(4-(4-(5-(4-((S)-1-carboxy-2-(1H-indol-3-yl)ethylamino)-6-((S)-1,2-dicarboxyethylamino)-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: ALA4874608

PubChem CID: 164628156

Max Phase: Preclinical

Molecular Formula: C43H52N14O14

Molecular Weight: 988.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C[C@H](Nc1nc(NCCCC(=O)NCCCCCNc2nc(N[C@@H](CC(=O)O)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1)C(=O)O

Standard InChI:  InChI=1S/C43H52N14O14/c58-24-12-10-22(11-13-24)17-27(34(64)65)48-40-54-39(55-43(56-40)51-30(37(70)71)20-33(62)63)46-16-6-9-31(59)44-14-4-1-5-15-45-38-52-41(57-42(53-38)50-29(36(68)69)19-32(60)61)49-28(35(66)67)18-23-21-47-26-8-3-2-7-25(23)26/h2-3,7-8,10-13,21,27-30,47,58H,1,4-6,9,14-20H2,(H,44,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,49,50,52,53,57)(H3,46,48,51,54,55,56)/t27-,28-,29-,30-/m0/s1

Standard InChI Key:  DJPSCNGGCRTOEJ-KRCBVYEFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874608

   ---

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: 988.97

Molecular Weight (Monoisotopic): 988.3787

AlogP: 1.73

#Rotatable Bonds: 32

Polar Surface Area: 438.44

Molecular Species: ZWITTERION

HBA: 20

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.69

CX Basic pKa: 12.12

CX LogP: 0.50

CX LogD: -14.71

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.03

Np Likeness Score: -0.15

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