ID: ALA5087073

Max Phase: Preclinical

Molecular Formula: C33H44N6O5S

Molecular Weight: 636.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(NC(=O)c1cnc2ccccn12)c1ccc(C(=O)N[C@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1

Standard InChI:  InChI=1S/C33H44N6O5S/c1-23(35-33(42)29-21-34-30-12-6-7-20-39(29)30)25-14-16-26(17-15-25)31(40)37-28(18-13-24-9-4-3-5-10-24)32(41)36-27-11-8-19-38(22-27)45(2,43)44/h6-7,12,14-17,20-21,23-24,27-28H,3-5,8-11,13,18-19,22H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)/t23?,27?,28-/m1/s1

Standard InChI Key:  YBEMAJSTGUDUQZ-BHOIILBASA-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: 636.82

Molecular Weight (Monoisotopic): 636.3094

AlogP: 3.82

#Rotatable Bonds: 11

Polar Surface Area: 141.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.60

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: -1.45

References

1. Röhm S, Berger BT, Schröder M, Chatterjee D, Mathea S, Joerger AC, Pinkas DM, Bufton JC, Tjaden A, Kovooru L, Kudolo M, Pohl C, Bullock AN, Müller S, Laufer S, Knapp S..  (2021)  Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.,  64  (18.0): [PMID:34506142] [10.1021/acs.jmedchem.1c00868]

Source

Source(1):

• Scientific Literature