ID: ALA5194629

Max Phase: Preclinical

Molecular Formula: C40H56N10O13S

Molecular Weight: 917.01

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccc(O)cc34)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/C40H56N10O13S/c1-5-16(2)31-36(60)43-13-30(57)48-33-18(4)64-39-22(21-8-19(52)6-7-23(21)46-39)10-24(34(58)42-12-29(56)47-31)44-37(61)32(17(3)27(54)15-51)49-35(59)26-9-20(53)14-50(26)40(63)25(11-28(41)55)45-38(33)62/h6-8,16-18,20,24-27,31-33,46,51-54H,5,9-15H2,1-4H3,(H2,41,55)(H,42,58)(H,43,60)(H,44,61)(H,45,62)(H,47,56)(H,48,57)(H,49,59)/t16-,17-,18-,20+,24-,25-,26-,27-,31-,32-,33-/m0/s1

Standard InChI Key:  IPIQYXUJKLRVGQ-XYSBFCSFSA-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: 917.01

Molecular Weight (Monoisotopic): 916.3749

AlogP: -4.55

#Rotatable Bonds: 7

Polar Surface Area: 363.81

Molecular Species: NEUTRAL

HBA: 14

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: -5.79

CX LogD: -5.79

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.12

Np Likeness Score: 1.07

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