(R)-5-(1-Amino-4-fluoro-isoquinolin-6-ylamino)-13-benzyl-19-cyclopropanesulfonyl-3-methyl-3,13,15-triaza-tricyclo[14.3.1.1(6,10)]henicosa-1(19),6(21),7,9,16(20),17-hexaene-4,14-dione

ID: ALA3979870

PubChem CID: 86344334

Max Phase: Preclinical

Molecular Formula: C38H37FN6O4S

Molecular Weight: 692.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)N(Cc2ccccc2)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O

Standard InChI:  InChI=1S/C38H37FN6O4S/c1-44-23-27-19-28(11-15-34(27)50(48,49)30-12-13-30)43-38(47)45(22-25-6-3-2-4-7-25)17-16-24-8-5-9-26(18-24)35(37(44)46)42-29-10-14-31-32(20-29)33(39)21-41-36(31)40/h2-11,14-15,18-21,30,35,42H,12-13,16-17,22-23H2,1H3,(H2,40,41)(H,43,47)/t35-/m1/s1

Standard InChI Key:  BKHFPLLGAGFDIZ-PGUFJCEWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3979870

   (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

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: 692.82

Molecular Weight (Monoisotopic): 692.2581

AlogP: 6.29

#Rotatable Bonds: 6

Polar Surface Area: 137.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.36

CX Basic pKa: 6.53

CX LogP: 4.63

CX LogD: 4.58

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.19

Np Likeness Score: -0.45

References

1. Richter JM, Cheney DL, Bates JA, Wei A, Luettgen JM, Rendina AR, Harper TM, Narayanan R, Wong PC, Seiffert D, Wexler RR, Priestley ES..  (2017)  Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.,  8  (1): [PMID:28105277] [10.1021/acsmedchemlett.6b00375]

Source

Source(1):

• Scientific Literature