ID: ALA2315238

Max Phase: Preclinical

Molecular Formula: C46H54F3N9O8S

Molecular Weight: 836.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C44H53N9O6S.C2HF3O2/c1-29-25-53-27-41(55)49-37-18-14-32(15-19-37)20-38(43(56)48-23-34-12-16-36(17-13-34)42(45)46)50-44(57)39(51-60(58,59)28-35-6-4-3-5-7-35)21-31-8-10-33(11-9-31)22-47-40(54)26-52(29)24-30(53)2;3-2(4,5)1(6)7/h3-19,29-30,38-39,51H,20-28H2,1-2H3,(H3,45,46)(H,47,54)(H,48,56)(H,49,55)(H,50,57);(H,6,7)/t29-,30-,38-,39+;/m0./s1

Standard InChI Key:  ULKLAIIVICWYFS-YXKZONPNSA-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: 836.03

Molecular Weight (Monoisotopic): 835.3840

AlogP: 2.01

#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: 9.10

CX Basic pKa: 11.38

CX LogP: 1.58

CX LogD: 0.03

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -0.19

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