ID: ALA5204812

Max Phase: Preclinical

Molecular Formula: C40H56N10O12S

Molecular Weight: 901.01

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)S[C@@H](C)[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/C40H56N10O12S/c1-5-17(2)31-36(59)43-14-30(56)48-33-19(4)63-39-22(21-8-6-7-9-23(21)46-39)11-24(34(57)42-13-29(55)47-31)44-37(60)32(18(3)27(53)16-51)49-35(58)26-10-20(52)15-50(26)40(62)25(12-28(41)54)45-38(33)61/h6-9,17-20,24-27,31-33,46,51-53H,5,10-16H2,1-4H3,(H2,41,54)(H,42,57)(H,43,59)(H,44,60)(H,45,61)(H,47,55)(H,48,56)(H,49,58)/t17-,18-,19-,20+,24-,25-,26-,27-,31-,32-,33-/m0/s1

Standard InChI Key:  TXRYRRDYQGCMPU-PXAUJDKSSA-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: 901.01

Molecular Weight (Monoisotopic): 900.3800

AlogP: -4.25

#Rotatable Bonds: 7

Polar Surface Area: 343.58

Molecular Species: NEUTRAL

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.13

CX Basic pKa:

CX LogP: -5.48

CX LogD: -5.48

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.13

Np Likeness Score: 0.98

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