ID: ALA3403306

Max Phase: Preclinical

Molecular Formula: C35H57FN6O7

Molecular Weight: 692.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C

Standard InChI:  InChI=1S/C35H57FN6O7/c1-10-42(11-2)34(47)28(18-24-12-14-25(36)15-13-24)40-32(45)27(16-20(3)4)39-33(46)30(22(7)8)41-31(44)26(37)19-49-35(48)29(17-21(5)6)38-23(9)43/h12-15,20-22,26-30H,10-11,16-19,37H2,1-9H3,(H,38,43)(H,39,46)(H,40,45)(H,41,44)/t26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  BUECTLKWYDAFQV-IIZANFQQSA-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: 692.87

Molecular Weight (Monoisotopic): 692.4273

AlogP: 1.81

#Rotatable Bonds: 20

Polar Surface Area: 189.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.73

CX Basic pKa: 7.22

CX LogP: 2.22

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.33

References

1. Zhen XL, Yin WH, Tian X, Ma ZJ, Fan SM, Han JR, Liu S..  (2015)  Synthesis and biological evaluation of open-chain analogs of cyclic peptides as inhibitors of cellular Shp2 activity.,  23  (10): [PMID:25865131] [10.1016/j.bmc.2015.03.035]

Source

Source(1):

• Scientific Literature