ID: ALA4866304

Max Phase: Preclinical

Molecular Formula: C70H87N15O28S2

Molecular Weight: 1650.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1

Standard InChI:  InChI=1S/C70H87N15O28S2/c1-33-16-18-69-31-109-64(105)54(34(2)17-20-107-51(93)8-4-5-9-52(94)112-44-27-46(111-45(69)23-33)70(32-110-70)68(44,69)3)113-67(106)108-21-22-114-115-30-43(63(103)104)83-60(99)42(26-50(91)92)82-59(98)41(25-49(89)90)81-57(96)38(7-6-19-74-65(71)72)79-58(97)40(24-48(87)88)78-47(86)15-14-39(62(101)102)80-56(95)35-10-12-36(13-11-35)75-28-37-29-76-55-53(77-37)61(100)85-66(73)84-55/h4-5,8-13,23,29,34,38-46,54,75H,6-7,14-22,24-28,30-32H2,1-3H3,(H,78,86)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H,83,99)(H,87,88)(H,89,90)(H,91,92)(H,101,102)(H,103,104)(H4,71,72,74)(H3,73,76,84,85,100)/b8-4+,9-5-/t34-,38+,39+,40+,41+,42+,43+,44-,45-,46-,54+,68-,69-,70+/m1/s1

Standard InChI Key:  SNKVTLINZXZOGT-BHNHJVBGSA-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: 1650.68

Molecular Weight (Monoisotopic): 1649.5286

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