ID: ALA2153739

Max Phase: Preclinical

Molecular Formula: C45H42N5O8P

Molecular Weight: 811.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1cc(-c2cccc(Oc3ccccc3)c2)no1

Standard InChI:  InChI=1S/C45H42N5O8P/c46-43(51)40(25-33-27-47-38-22-11-10-21-36(33)38)48-44(52)37(41-26-39(50-58-41)32-17-12-20-35(24-32)57-34-18-8-3-9-19-34)29-59(54,55)42(23-30-13-4-1-5-14-30)49-45(53)56-28-31-15-6-2-7-16-31/h1-22,24,26-27,37,40,42,47H,23,25,28-29H2,(H2,46,51)(H,48,52)(H,49,53)(H,54,55)/t37-,40-,42+/m0/s1

Standard InChI Key:  SGHHKDAEMQQYOU-CEURZZNXSA-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: 811.83

Molecular Weight (Monoisotopic): 811.2771

AlogP: 7.68

#Rotatable Bonds: 17

Polar Surface Area: 198.87

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 1.53

CX Basic pKa:

CX LogP: 6.28

CX LogD: 3.90

Aromatic Rings: 7

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: -0.41

References

1. Mucha A, Kafarski P, Berlicki Ł..  (2011)  Remarkable potential of the α-aminophosphonate/phosphinate structural motif in medicinal chemistry.,  54  (17): [PMID:21780776] [10.1021/jm200587f]

Source

Source(1):

• Scientific Literature