ID: ALA5201277

Max Phase: Preclinical

Molecular Formula: C40H54N10O12S

Molecular Weight: 899.00

Representations

Canonical SMILES:  C[C@H]([C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSc3[nH]c4ccccc4c3C[C@H](NC1=O)C(=O)NCC(=O)N[C@H](C1CCCC1)C(=O)NCC(=O)N2)[C@@H](O)CO

Standard InChI:  InChI=1S/C40H54N10O12S/c1-18(28(53)16-51)32-38(61)45-24-11-22-21-8-4-5-9-23(21)47-39(22)63-17-26(35(58)46-25(12-29(41)54)40(62)50-15-20(52)10-27(50)36(59)49-32)44-30(55)13-43-37(60)33(19-6-2-3-7-19)48-31(56)14-42-34(24)57/h4-5,8-9,18-20,24-28,32-33,47,51-53H,2-3,6-7,10-17H2,1H3,(H2,41,54)(H,42,57)(H,43,60)(H,44,55)(H,45,61)(H,46,58)(H,48,56)(H,49,59)/t18-,20+,24-,25-,26-,27-,28-,32-,33+/m0/s1

Standard InChI Key:  ISFOBMMQRJURCT-BBNTXBMPSA-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: 899.00

Molecular Weight (Monoisotopic): 898.3643

AlogP: -4.50

#Rotatable Bonds: 6

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: 10.11

CX Basic pKa:

CX LogP: -5.89

CX LogD: -5.89

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.13

Np Likeness Score: 0.89

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