ID: ALA4570952

Max Phase: Preclinical

Molecular Formula: C34H39ClN6O5

Molecular Weight: 647.18

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3oc(=O)[nH]c3c2)cc1

Standard InChI:  InChI=1S/C34H39ClN6O5/c1-18(2)37-32(43)27-13-12-25(19(3)38-27)22-8-4-20(5-9-22)14-29(40-31(42)23-10-6-21(17-36)7-11-23)33(44)39-24-15-26(35)30-28(16-24)41-34(45)46-30/h4-5,8-9,12-13,15-16,18,21,23,29H,6-7,10-11,14,17,36H2,1-3H3,(H,37,43)(H,39,44)(H,40,42)(H,41,45)/t21-,23-,29-/m0/s1

Standard InChI Key:  SPPIXACXJIPPBY-PLIGCNLOSA-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: 647.18

Molecular Weight (Monoisotopic): 646.2670

AlogP: 4.71

#Rotatable Bonds: 10

Polar Surface Area: 172.21

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.27

CX Basic pKa: 10.27

CX LogP: 3.07

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.01

References

1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

Source

Source(1):

• Scientific Literature