ID: ALA2335207

Max Phase: Preclinical

Molecular Formula: C37H45N13O15S

Molecular Weight: 943.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)[nH]n1

Standard InChI:  InChI=1S/C37H45N13O15S/c1-16-29(66-37(43-16)48-30(59)17-6-3-2-4-7-17)19-10-22(50-49-19)32(61)42-14-24(51)44-18(8-5-9-40-36(38)39)31(60)41-15-25(52)45-20(11-26(53)54)33(62)46-21(12-27(55)56)34(63)47-23(35(64)65)13-28(57)58/h2-4,6-7,10,18,20-21,23H,5,8-9,11-15H2,1H3,(H,41,60)(H,42,61)(H,44,51)(H,45,52)(H,46,62)(H,47,63)(H,49,50)(H,53,54)(H,55,56)(H,57,58)(H,64,65)(H4,38,39,40)(H,43,48,59)/t18-,20-,21-,23-/m1/s1

Standard InChI Key:  NRNWXFVQQFEKGP-KTDPBYDISA-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: 943.91

Molecular Weight (Monoisotopic): 943.2879

AlogP: -3.35

#Rotatable Bonds: 26

Polar Surface Area: 456.37

Molecular Species: ZWITTERION

HBA: 15

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.98

CX Basic pKa: 11.92

CX LogP: -6.69

CX LogD: -15.78

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.02

Np Likeness Score: -0.61

References

1. Ye L, Dickerson T, Kaur H, Takada YK, Fujita M, Liu R, Knapp JM, Lam KS, Schore NE, Kurth MJ, Takada Y..  (2013)  Identification of inhibitors against interaction between pro-inflammatory sPLA2-IIA protein and integrin αvβ3.,  23  (1): [PMID:23164706] [10.1016/j.bmcl.2012.10.080]

Source

Source(1):

• Scientific Literature