ID: ALA4583612

Max Phase: Preclinical

Molecular Formula: C44H60F9N9O12S

Molecular Weight: 768.00

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C38H57N9O6S.3C2HF3O2/c39-18-4-5-19-40-37(50)33-26-28-8-12-30(13-9-28)41-35(48)16-20-46-22-24-47(25-23-46)21-17-36(49)42-31-14-10-29(11-15-31)27-34(38(51)43-33)45-54(52,53)44-32-6-2-1-3-7-32;3*3-2(4,5)1(6)7/h8-15,32-34,44-45H,1-7,16-27,39H2,(H,40,50)(H,41,48)(H,42,49)(H,43,51);3*(H,6,7)/t33-,34+;;;/m0.../s1

Standard InChI Key:  IIDGVCJTMDUJRC-MDCYEDDYSA-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: 768.00

Molecular Weight (Monoisotopic): 767.4153

AlogP: 1.23

#Rotatable Bonds: 9

Polar Surface Area: 207.10

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.32

CX Basic pKa: 10.00

CX LogP: -0.05

CX LogD: -2.40

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.18

Np Likeness Score: 0.03

References

1. Hinkes S, Wuttke A, Saupe SM, Ivanova T, Wagner S, Knörlein A, Heine A, Klebe G, Steinmetzer T..  (2016)  Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.,  59  (13): [PMID:27280436] [10.1021/acs.jmedchem.6b00606]

Source

Source(1):

• Scientific Literature