ID: ALA4474387

Max Phase: Preclinical

Molecular Formula: C33H37ClN6O10S

Molecular Weight: 745.21

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C33H37ClN6O10S/c1-15-16(2)51-30-22(15)27(18-4-6-19(34)7-5-18)37-20(28-39-38-17(3)40(28)30)14-21(41)35-8-10-49-12-13-50-11-9-36-29(42)23-24(31(43)44)26(33(47)48)25(23)32(45)46/h4-7,20,23-26H,8-14H2,1-3H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)/t20-,23?,24?,25?,26?/m0/s1

Standard InChI Key:  WVDIPPMCQKBWHV-NLMANCKPSA-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: 745.21

Molecular Weight (Monoisotopic): 744.1980

AlogP: 2.19

#Rotatable Bonds: 16

Polar Surface Area: 231.63

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.29

CX Basic pKa: 5.63

CX LogP: 0.45

CX LogD: -6.35

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: -0.85

References

1. Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A..  (2019)  Controlling cellular distribution of drugs with permeability modifying moieties.,  10  (6): [PMID:31303996] [10.1039/C8MD00412A]

Source

Source(1):

• Scientific Literature