ID: ALA4743439

Max Phase: Preclinical

Molecular Formula: C23H40NO5P

Molecular Weight: 441.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCC1CCc2cc(CCC(N)(CO)COP(=O)(O)O)ccc2C1

Standard InChI:  InChI=1S/C23H40NO5P/c1-2-3-4-5-6-7-8-19-9-11-22-16-20(10-12-21(22)15-19)13-14-23(24,17-25)18-29-30(26,27)28/h10,12,16,19,25H,2-9,11,13-15,17-18,24H2,1H3,(H2,26,27,28)

Standard InChI Key:  ZMRAZLUJHGBXRC-UHFFFAOYSA-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: 441.55

Molecular Weight (Monoisotopic): 441.2644

AlogP: 4.27

#Rotatable Bonds: 14

Polar Surface Area: 113.01

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.62

CX Basic pKa: 9.84

CX LogP: 4.15

CX LogD: 3.34

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.25

Np Likeness Score: 1.02

References

1. Yang MG,Xiao Z,Dhar TG,Xiao HY,Gilmore JL,Marcoux D,Xie JH,McIntyre KW,Taylor TL,Borowski V,Heimrich E,Li YW,Feng J,Fernandes A,Yang Z,Balimane P,Marino AM,Cornelius G,Warrack BM,Mathur A,Wu DR,Li P,Gupta A,Pragalathan B,Shen DR,Cvijic ME,Lehman-McKeeman LD,Salter-Cid L,Barrish JC,Carter PH,Dyckman AJ.  (2016)  Asymmetric Hydroboration Approach to the Scalable Synthesis of ((1R,3S)-1-Amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol (BMS-986104) as a Potent S1P Receptor Modulator.,  59  (24.0): [PMID:28002964] [10.1021/acs.jmedchem.6b01433]

Source

Source(1):

• Scientific Literature