ID: ALA5187913

Max Phase: Preclinical

Molecular Formula: C36H37F2N5O5

Molecular Weight: 657.72

Representations

Canonical SMILES:  CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3C2)c2ccccc2C(=O)N1c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1

Standard InChI:  InChI=1S/C36H37F2N5O5/c1-5-39-27-16-21-15-22-17-28(40-6-2)20(4)14-26(22)35(25(21)13-19(27)3)24-10-8-7-9-23(24)32(46)43(35)30-11-12-42(34(47)41-30)33-36(37,38)31(45)29(18-44)48-33/h7-14,16-17,29,31,33,39-40,44-45H,5-6,15,18H2,1-4H3/t29-,31-,33-/m1/s1

Standard InChI Key:  QPCTTZXDNQVMTG-FPADFWFCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 657.72

Molecular Weight (Monoisotopic): 657.2763

AlogP: 4.47

#Rotatable Bonds: 7

Polar Surface Area: 128.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa: 5.08

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: 0.27

References

1. Lu D, Yang T, Tang N, Li C, Song Y, Wang L, Wong WY, Yin SF, Xing Y, Kambe N, Qiu R..  (2022)  A pH-Dependent rhodamine fluorophore with antiproliferative activity of bladder cancer in Vitro/Vivo and apoptosis mechanism.,  236  [PMID:35385804] [10.1016/j.ejmech.2022.114293]

Source

Source(1):

• Scientific Literature