ID: ALA3403305

Max Phase: Preclinical

Molecular Formula: C35H58N6O7

Molecular Weight: 674.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccccc1)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/C35H58N6O7/c1-10-41(11-2)34(46)28(19-25-15-13-12-14-16-25)39-32(44)27(17-21(3)4)38-33(45)30(23(7)8)40-31(43)26(36)20-48-35(47)29(18-22(5)6)37-24(9)42/h12-16,21-23,26-30H,10-11,17-20,36H2,1-9H3,(H,37,42)(H,38,45)(H,39,44)(H,40,43)/t26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  FSYVJQSCASNVCA-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: 674.88

Molecular Weight (Monoisotopic): 674.4367

AlogP: 1.68

#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: 11.83

CX Basic pKa: 7.22

CX LogP: 2.08

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.13

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