ID: ALA3142385

Max Phase: Preclinical

Molecular Formula: C23H29BrN3O8PS

Molecular Weight: 618.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(CC1CN(C)P(=O)(OC[C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)O1)Sc1ccccc1

Standard InChI:  InChI=1S/C23H29BrN3O8PS/c1-26-13-16(10-21(32-2)37-17-6-4-3-5-7-17)35-36(26,31)33-14-19-18(28)11-20(34-19)27-12-15(8-9-24)22(29)25-23(27)30/h3-9,12,16,18-21,28H,10-11,13-14H2,1-2H3,(H,25,29,30)/b9-8+/t16?,18-,19+,20+,21?,36?/m0/s1

Standard InChI Key:  VBPAEHGBIIHYHA-QCCOKTQRSA-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: 618.44

Molecular Weight (Monoisotopic): 617.0596

AlogP: 3.16

#Rotatable Bonds: 10

Polar Surface Area: 132.32

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.74

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: 0.28

References

1. Kumar A, Coe PL, Jones AS, Walker RT, Balzarini J, De Clercq E..  (1990)  Synthesis and biological evaluation of some cyclic phosphoramidate nucleoside derivatives.,  33  (9): [PMID:2391680] [10.1021/jm00171a009]

Source

Source(1):

• Scientific Literature