SID85200937

ID: ALA1724117

Chembl Id: CHEMBL1724117

PubChem CID: 44202057

Max Phase: Preclinical

Molecular Formula: C30H42N4O7S

Molecular Weight: 602.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1

Standard InChI:  InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m0/s1

Standard InChI Key:  ZVGZXOHQIINXMB-FYQCMVGJSA-N

Alternative Forms

1. Parent:

   

   ALA1724117

   1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea

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

Calculated Properties

Molecular Weight: 602.75

Molecular Weight (Monoisotopic): 602.2774

AlogP: 3.69

#Rotatable Bonds: 9

Polar Surface Area: 137.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.81

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.40

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays