ID: ALA3984725

Max Phase: Preclinical

Molecular Formula: C36H38FN5O5

Molecular Weight: 639.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1

Standard InChI:  InChI=1S/C36H38FN5O5/c1-20-14-22-6-9-26(20)21(2)19-47-35(46)41-24-8-11-29(36(34(44)45)12-4-5-13-36)23(15-24)18-42(3)33(43)31(22)40-25-7-10-27-28(16-25)30(37)17-39-32(27)38/h6-11,14-17,21,31,40H,4-5,12-13,18-19H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t21-,31+/m0/s1

Standard InChI Key:  AFGGMWNLRYRQDA-JCOAXYOVSA-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: 639.73

Molecular Weight (Monoisotopic): 639.2857

AlogP: 6.64

#Rotatable Bonds: 4

Polar Surface Area: 146.88

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.82

CX Basic pKa: 7.53

CX LogP: 4.13

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: 0.19

References

1. Ladziata VU, Glunz PW, Zou Y, Zhang X, Jiang W, Jacutin-Porte S, Cheney DL, Wei A, Luettgen JM, Harper TM, Wong PC, Seiffert D, Wexler RR, Priestley ES..  (2016)  Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.,  26  (20): [PMID:27612545] [10.1016/j.bmcl.2016.08.088]

Source

Source(1):

• Scientific Literature