ID: ALA306620

Max Phase: Preclinical

Molecular Formula: C34H46N12O8

Molecular Weight: 750.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1

Standard InChI:  InChI=1S/C34H46N12O8/c35-29(36)41-23-5-1-21(2-6-23)17-39-31(47)43-9-13-45(14-10-43)33(49)53-25-19-51-28-26(20-52-27(25)28)54-34(50)46-15-11-44(12-16-46)32(48)40-18-22-3-7-24(8-4-22)42-30(37)38/h1-8,25-28H,9-20H2,(H,39,47)(H,40,48)(H4,35,36,41)(H4,37,38,42)/t25-,26-,27-,28-/m1/s1

Standard InChI Key:  SDKLWMXBZVGUHI-BIYDSLDMSA-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: 750.82

Molecular Weight (Monoisotopic): 750.3562

AlogP: 0.46

#Rotatable Bonds: 8

Polar Surface Area: 266.02

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 10.59

CX LogP: -0.97

CX LogD: -5.55

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: -0.43

References

1. Rice KD, Wang VR, Gangloff AR, Kuo EY, Dener JM, Newcomb WS, Young WB, Putnam D, Cregar L, Wong M, Simpson PJ..  (2000)  Dibasic inhibitors of human mast cell tryptase. Part 2: structure-activity relationships and requirements for potent activity.,  10  (20): [PMID:11055356] [10.1016/s0960-894x(00)00485-6]

Source

Source(1):

• Scientific Literature