ID: ALA3403309

Max Phase: Preclinical

Molecular Formula: C36H60N6O8

Molecular Weight: 704.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccc(OC)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/C36H60N6O8/c1-11-42(12-2)35(47)29(19-25-13-15-26(49-10)16-14-25)40-33(45)28(17-21(3)4)39-34(46)31(23(7)8)41-32(44)27(37)20-50-36(48)30(18-22(5)6)38-24(9)43/h13-16,21-23,27-31H,11-12,17-20,37H2,1-10H3,(H,38,43)(H,39,46)(H,40,45)(H,41,44)/t27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  KLCOQPJQOMWJDH-QKUYTOGTSA-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: 704.91

Molecular Weight (Monoisotopic): 704.4473

AlogP: 1.68

#Rotatable Bonds: 21

Polar Surface Area: 198.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.78

CX Basic pKa: 7.22

CX LogP: 1.92

CX LogD: 1.70

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.18

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