(2R,5S,8S,11S,14S,19S)-19-(4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)benzamido)-5,8,14-tris(carboxymethyl)-11-(3-guanidinopropyl)-2-(mercaptomethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaicosane-1,20-dioic acid

ID: ALA4852455

PubChem CID: 136173396

Max Phase: Preclinical

Molecular Formula: C40H51N15O17S

Molecular Weight: 1046.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O

Standard InChI:  InChI=1S/C40H51N15O17S/c41-39(42)44-9-1-2-19(32(64)51-22(11-27(59)60)34(66)52-23(12-28(61)62)35(67)53-24(15-73)38(71)72)49-33(65)21(10-26(57)58)48-25(56)8-7-20(37(69)70)50-31(63)16-3-5-17(6-4-16)45-13-18-14-46-30-29(47-18)36(68)55-40(43)54-30/h3-6,14,19-24,45,73H,1-2,7-13,15H2,(H,48,56)(H,49,65)(H,50,63)(H,51,64)(H,52,66)(H,53,67)(H,57,58)(H,59,60)(H,61,62)(H,69,70)(H,71,72)(H4,41,42,44)(H3,43,46,54,55,68)/t19-,20-,21-,22-,23-,24-/m0/s1

Standard InChI Key:  RNDCKROBKFEYEB-BTNSXGMBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4852455

   ---

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: 1046.00

Molecular Weight (Monoisotopic): 1045.3308

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Venkatesh C, Doorneweerd DD, Xia W, Putt KS, Low PS..  (2021)  Folate-targeted verrucarin A reduces the number of activated macrophages in a mouse model of acute peritonitis.,  42  [PMID:33964441] [10.1016/j.bmcl.2021.128091]

Source

Source(1):

• Scientific Literature