ID: ALA4129630

Max Phase: Preclinical

Molecular Formula: C32H47N5O5S

Molecular Weight: 613.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1

Standard InChI:  InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m1/s1

Standard InChI Key:  ISJSHQTWOHGCMM-MUUNZHRXSA-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: 613.83

Molecular Weight (Monoisotopic): 613.3298

AlogP: 4.53

#Rotatable Bonds: 11

Polar Surface Area: 145.89

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa: 11.51

CX LogP: 4.44

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -0.78

References

1. Pant SM, Mukonoweshuro A, Desai B, Ramjee MK, Selway CN, Tarver GJ, Wright AG, Birchall K, Chapman TM, Tervonen TA, Klefström J..  (2018)  Design, Synthesis, and Testing of Potent, Selective Hepsin Inhibitors via Application of an Automated Closed-Loop Optimization Platform.,  61  (10): [PMID:29701962] [10.1021/acs.jmedchem.7b01698]

Source

Source(1):

• Scientific Literature