ID: ALA4071045

Max Phase: Preclinical

Molecular Formula: C96H110N12O23S2

Molecular Weight: 1864.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CN1C[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)O)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCC2CCCCC2)C[C@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CSCCC1=O

Standard InChI:  InChI=1S/C96H110N12O23S2/c97-93(125)76(18-10-11-40-98-96(132)103-65-25-30-72(75(46-65)95(127)128)92-73-31-28-70(109)47-78(73)131-79-48-71(110)29-32-74(79)92)104-84(114)56-107-51-68(42-60-14-6-2-7-15-60)101-83(113)54-105(86(116)35-38-91(123)124)49-66(26-36-89(119)120)99-82(112)55-108(88(118)45-63-21-33-77-80(44-63)130-58-129-77)50-67(27-37-90(121)122)100-81(111)53-106(85(115)34-22-59-12-4-1-5-13-59)52-69(43-61-16-8-3-9-17-61)102-94(126)64-23-19-62(20-24-64)57-133-41-39-87(107)117/h2-3,6-9,14-17,19-21,23-25,28-33,44,46-48,59,66-69,76,109H,1,4-5,10-13,18,22,26-27,34-43,45,49-58H2,(H2,97,125)(H,99,112)(H,100,111)(H,101,113)(H,102,126)(H,104,114)(H,119,120)(H,121,122)(H,123,124)(H,127,128)(H2,98,103,132)/t66-,67-,68-,69-,76-/m0/s1

Standard InChI Key:  ANZRNHPEVLXURS-BHFRBWONSA-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: 1864.13

Molecular Weight (Monoisotopic): 1862.7248

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Shi Y, Challa S, Sang P, She F, Li C, Gray GM, Nimmagadda A, Teng P, Odom T, Wang Y, van der Vaart A, Li Q, Cai J..  (2017)  One-Bead-Two-Compound Thioether Bridged Macrocyclic γ-AApeptide Screening Library against EphA2.,  60  (22): [PMID:29111705] [10.1021/acs.jmedchem.7b01280]

Source

Source(1):

• Scientific Literature