ID: ALA4852455

Max Phase: Preclinical

Molecular Formula: C40H51N15O17S

Molecular Weight: 1046.00

Molecule Type: Unknown

Representations

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

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

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