ID: ALA4524071

Max Phase: Preclinical

Molecular Formula: C41H60N8O10

Molecular Weight: 824.98

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C1\C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C

Standard InChI:  InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8+/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1

Standard InChI Key:  IXBQSRWSVIBXNC-DDCDXWDOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 824.98

Molecular Weight (Monoisotopic): 824.4432

AlogP: 1.18

#Rotatable Bonds: 13

Polar Surface Area: 282.44

Molecular Species: ZWITTERION

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: 11.83

CX LogP: -1.16

CX LogD: -4.21

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.90

References

1. Gupta V, Ogawa AK, Du X, Houk KN, Armstrong RW..  (1997)  A model for binding of structurally diverse natural product inhibitors of protein phosphatases PP1 and PP2A.,  40  (20): [PMID:9379439] [10.1021/jm960873x]

2. Nishiwaki-Matsushima R, Fujiki H, Harada K, Taylor C, Quinn RJ.  (1992)  The role of arginine in interactions of microcystins with protein phosphatases 1 and 2a,  2  (7): [10.1016/S0960-894X(00)80388-1]

Source

Source(1):

• Scientific Literature