ID: ALA2315245

Max Phase: Preclinical

Molecular Formula: C45H52F3N9O8S

Molecular Weight: 822.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4cccc(c4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C43H51N9O6S.C2HF3O2/c44-41(45)34-13-9-31(10-14-34)28-46-42(55)37-26-30-11-15-35(16-12-30)47-39(53)17-19-51-21-23-52(24-22-51)20-18-40(54)48-36-8-4-7-33(25-36)27-38(43(56)49-37)50-59(57,58)29-32-5-2-1-3-6-32;3-2(4,5)1(6)7/h1-16,25,37-38,50H,17-24,26-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56);(H,6,7)/t37-,38+;/m0./s1

Standard InChI Key:  YPEBQDSZJKJSGR-FYGBZDAYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 822.00

Molecular Weight (Monoisotopic): 821.3683

AlogP: 2.33

#Rotatable Bonds: 8

Polar Surface Area: 218.92

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.09

CX Basic pKa: 11.36

CX LogP: 1.51

CX LogD: -0.79

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.10

Np Likeness Score: 0.01

References

1. Saupe SM, Leubner S, Betz M, Klebe G, Steinmetzer T..  (2013)  Development of new cyclic plasmin inhibitors with excellent potency and selectivity.,  56  (3): [PMID:23294255] [10.1021/jm3012917]

Source

Source(1):

• Scientific Literature