ID: ALA5072201

Max Phase: Preclinical

Molecular Formula: C24H33N5O5

Molecular Weight: 471.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1

Standard InChI:  InChI=1S/C24H33N5O5/c1-15-21(34-18-9-5-8-17(12-18)23(30)31)11-10-19(25-15)22-20(29(3)27-26-22)14-33-24(32)28(2)13-16-6-4-7-16/h10-11,16-18H,4-9,12-14H2,1-3H3,(H,30,31)/t17-,18-/m0/s1

Standard InChI Key:  OMRCZUXUJTVDIM-ROUUACIJSA-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: 471.56

Molecular Weight (Monoisotopic): 471.2482

AlogP: 3.58

#Rotatable Bonds: 8

Polar Surface Area: 119.67

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.21

CX Basic pKa: 0.68

CX LogP: 3.15

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -0.74

References

1. Cheng PTW, Kaltenbach RF, Zhang H, Shi J, Tao S, Li J, Kennedy LJ, Walker SJ, Shi Y, Wang Y, Dhanusu S, Reddigunta R, Kumaravel S, Jusuf S, Smith D, Krishnananthan S, Li J, Wang T, Heiry R, Sum CS, Kalinowski SS, Hung CP, Chu CH, Azzara AV, Ziegler M, Burns L, Zinker BA, Boehm S, Taylor J, Sapuppo J, Mosure K, Everlof G, Guarino V, Zhang L, Yang Y, Ruan Q, Xu C, Apedo A, Traeger SC, Cvijic ME, Lentz KA, Tirucherai G, Sivaraman L, Robl J, Ellsworth BA, Rosen G, Gordon DA, Soars MG, Gill M, Murphy BJ..  (2021)  Discovery of an Oxycyclohexyl Acid Lysophosphatidic Acid Receptor 1 (LPA₁) Antagonist BMS-986278 for the Treatment of Pulmonary Fibrotic Diseases.,  64  (21.0): [PMID:34709814] [10.1021/acs.jmedchem.1c01256]

Source

Source(1):

• Scientific Literature