ID: ALA3350680

Max Phase: Preclinical

Molecular Formula: C48H79N4O13P

Molecular Weight: 951.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O

Standard InChI:  InChI=1S/C48H79N4O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(53)61-37-40(64-45(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-66(59,60)63-39-42(48(55)56)49-41-35-36-43(52(57)58)47-46(41)50-65-51-47/h17-20,35-36,40,42,49H,3-16,21-34,37-39H2,1-2H3,(H,55,56)(H,59,60)/b19-17+,20-18-/t40?,42-/m0/s1

Standard InChI Key:  JJGPEMHBCCAKID-WCMIBQGTSA-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: 951.15

Molecular Weight (Monoisotopic): 950.5381

AlogP: 12.66

#Rotatable Bonds: 43

Polar Surface Area: 239.75

Molecular Species: ACID

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.89

CX Basic pKa:

CX LogP: 13.57

CX LogD: 7.96

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.01

Np Likeness Score: 0.14

References

1. Woehlecke H, Pohl A, Alder-Baerens N, Lage H, Herrmann A..  (2003)  Enhanced exposure of phosphatidylserine in human gastric carcinoma cells overexpressing the half-size ABC transporter BCRP (ABCG2).,  376  (1): [PMID:12946267] [10.1042/bj20030886]

Source

Source(1):

• TP-search Transporter Database