ID: ALA5075462

Max Phase: Preclinical

Molecular Formula: C37H47N7O4

Molecular Weight: 653.83

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(C(=O)C4CC4)C3)cc2)cnn1-c1ccccc1

Standard InChI:  InChI=1S/C37H47N7O4/c38-33-31(23-40-44(33)30-11-5-2-6-12-30)35(46)39-22-26-13-16-27(17-14-26)34(45)42-32(20-15-25-8-3-1-4-9-25)36(47)41-29-10-7-21-43(24-29)37(48)28-18-19-28/h2,5-6,11-14,16-17,23,25,28-29,32H,1,3-4,7-10,15,18-22,24,38H2,(H,39,46)(H,41,47)(H,42,45)/t29?,32-/m0/s1

Standard InChI Key:  COCCKGDYQJAXBC-VQSVVBPOSA-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: 653.83

Molecular Weight (Monoisotopic): 653.3690

AlogP: 4.36

#Rotatable Bonds: 12

Polar Surface Area: 151.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.08

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: -1.40

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