ID: ALA4247936

Max Phase: Preclinical

Molecular Formula: C24H27Cl2N5O3S

Molecular Weight: 536.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(C(=N)N)s1

Standard InChI:  InChI=1S/C24H27Cl2N5O3S/c1-13(2)21(30-20(32)11-15-16(25)5-3-6-17(15)26)24(34)31-10-4-7-18(31)23(33)29-12-14-8-9-19(35-14)22(27)28/h3-9,13,18,21H,10-12H2,1-2H3,(H3,27,28)(H,29,33)(H,30,32)/t18?,21-/m1/s1

Standard InChI Key:  MMWKNNJFQJAFDL-BDPMCISCSA-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: 536.49

Molecular Weight (Monoisotopic): 535.1212

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 128.38

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.91

CX Basic pKa: 8.88

CX LogP: 2.96

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.97

References

1. Iyer A, Xu W, Reid RC, Fairlie DP..  (2018)  Chemical Approaches to Modulating Complement-Mediated Diseases.,  61  (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882]

Source

Source(1):

• Scientific Literature