ID: ALA5170755

Max Phase: Preclinical

Molecular Formula: C39H48N4O4

Molecular Weight: 636.84

Representations

Canonical SMILES:  CCCCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C

Standard InChI:  InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,40,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17-,31-18-,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1

Standard InChI Key:  BPLRNAAFBPWPPU-NMWXTPPCSA-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: 636.84

Molecular Weight (Monoisotopic): 636.3676

AlogP: 8.90

#Rotatable Bonds: 11

Polar Surface Area: 120.96

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.55

CX Basic pKa: 4.90

CX LogP: 7.56

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: 1.03

References

1. Otvagin VF, Kuzmina NS, Kudriashova ES, Nyuchev AV, Gavryushin AE, Fedorov AY..  (2022)  Conjugates of Porphyrinoid-Based Photosensitizers with Cytotoxic Drugs: Current Progress and Future Directions toward Selective Photodynamic Therapy.,  65  (3.0): [PMID:35050607] [10.1021/acs.jmedchem.1c01953]

Source

Source(1):

• Scientific Literature