methyl 3-((R)-1-((R)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-ylamino)acetyl)pyrrolidin-2-yl)-4-(isopropylsulfonyl)phenylcarbamate

ID: ALA3416136

Chembl Id: CHEMBL3416136

PubChem CID: 118733883

Max Phase: Preclinical

Molecular Formula: C34H39FN4O8S

Molecular Weight: 682.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NCC3)c2cc(OC)c(OC)cc2F)c1

Standard InChI:  InChI=1S/C34H39FN4O8S/c1-19(2)48(43,44)30-11-10-22(38-34(42)47-5)16-25(30)27-7-6-14-39(27)33(41)31(24-17-28(45-3)29(46-4)18-26(24)35)37-21-9-8-20-12-13-36-32(40)23(20)15-21/h8-11,15-19,27,31,37H,6-7,12-14H2,1-5H3,(H,36,40)(H,38,42)/t27-,31-/m1/s1

Standard InChI Key:  FWNNISODMWKWHU-DLFZDVPBSA-N

Alternative Forms

1. Parent:

   

   ALA3416136

   ---

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: 682.77

Molecular Weight (Monoisotopic): 682.2473

AlogP: 5.01

#Rotatable Bonds: 10

Polar Surface Area: 152.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.53

CX Basic pKa: 0.33

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.27

Np Likeness Score: -0.87

References

1. Cheney DL, Bozarth JM, Metzler WJ, Morin PE, Mueller L, Newitt JA, Nirschl AH, Rendina AR, Tamura JK, Wei A, Wen X, Wurtz NR, Seiffert DA, Wexler RR, Priestley ES..  (2015)  Discovery of novel P1 groups for coagulation factor VIIa inhibition using fragment-based screening.,  58  (6): [PMID:25764119] [10.1021/jm501982k]

Source

Source(1):

• Scientific Literature