ID: ALA5177006

Max Phase: Preclinical

Molecular Formula: C38H59N11O10

Molecular Weight: 829.96

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C38H59N11O10/c1-18(2)29(35(56)49-31(20(5)50)36(57)46-25(12-9-15-42-38(40)41)32(53)48-30(19(3)4)37(58)59)47-33(54)26(13-14-28(39)52)45-34(55)27(44-21(6)51)16-22-17-43-24-11-8-7-10-23(22)24/h7-8,10-11,17-20,25-27,29-31,43,50H,9,12-16H2,1-6H3,(H2,39,52)(H,44,51)(H,45,55)(H,46,57)(H,47,54)(H,48,53)(H,49,56)(H,58,59)(H4,40,41,42)/t20-,25+,26+,27+,29+,30+,31+/m1/s1

Standard InChI Key:  WSRPKCPSNWDWPM-WNYXTRFZSA-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: 829.96

Molecular Weight (Monoisotopic): 829.4446

AlogP: -2.05

#Rotatable Bonds: 24

Polar Surface Area: 352.91

Molecular Species: ZWITTERION

HBA: 10

HBD: 13

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.78

CX Basic pKa: 25.73

CX LogP: -4.26

CX LogD: -4.26

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: 0.16

References

1. Brusa I, Sondo E, Falchi F, Pedemonte N, Roberti M, Cavalli A..  (2022)  Proteostasis Regulators in Cystic Fibrosis: Current Development and Future Perspectives.,  65  (7.0): [PMID:35377645] [10.1021/acs.jmedchem.1c01897]

Source

Source(1):

• Scientific Literature