ID: ALA5188766

Max Phase: Preclinical

Molecular Formula: C38H52N10O12S2

Molecular Weight: 905.03

Representations

Canonical SMILES:  CS[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2

Standard InChI:  InChI=1S/C38H52N10O12S2/c1-16(26(51)14-49)30-36(59)43-22-9-20-19-6-4-5-7-21(19)45-37(20)62-15-24(42-28(53)11-41-35(58)31(17(2)61-3)46-29(54)12-40-32(22)55)33(56)44-23(10-27(39)52)38(60)48-13-18(50)8-25(48)34(57)47-30/h4-7,16-18,22-26,30-31,45,49-51H,8-15H2,1-3H3,(H2,39,52)(H,40,55)(H,41,58)(H,42,53)(H,43,59)(H,44,56)(H,46,54)(H,47,57)/t16-,17+,18+,22-,23-,24-,25-,26-,30-,31-/m0/s1

Standard InChI Key:  ADDIRMXZWPXDLC-NODGECNSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 905.03

Molecular Weight (Monoisotopic): 904.3208

AlogP: -4.94

#Rotatable Bonds: 7

Polar Surface Area: 343.58

Molecular Species: NEUTRAL

HBA: 14

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.08

CX Basic pKa:

CX LogP: -6.38

CX LogD: -6.38

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: 0.91

References

1. Todorovic M, Rivollier P, Wong AAWL, Wang Z, Pryyma A, Nguyen TT, Newell KC, Froelich J, Perrin DM..  (2022)  Rationally Designed Amanitins Achieve Enhanced Cytotoxicity.,  65  (15.0): [PMID:35696491] [10.1021/acs.jmedchem.1c02226]

Source

Source(1):

• Scientific Literature