ID: ALA4213097

Max Phase: Preclinical

Molecular Formula: C76H123N27O25S6

Molecular Weight: 2007.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C76H123N27O25S6/c1-6-33(2)55(71(124)99-51(31-134)70(123)102-56(35(4)105)72(125)91-41(74(127)128)15-11-19-85-76(81)82)101-68(121)50(30-133)100-73(126)57(36(5)106)103-69(122)49(29-132)98-62(115)43(21-38-24-83-32-86-38)92-60(113)40(16-17-54(109)110)90-64(117)45(25-104)94-58(111)34(3)87-65(118)46(26-129)96-63(116)44(22-52(78)107)93-67(120)48(28-131)95-59(112)39(14-10-18-84-75(79)80)89-66(119)47(27-130)97-61(114)42(88-53(108)23-77)20-37-12-8-7-9-13-37/h7-9,12-13,24,32-36,39-51,55-57,104-106,129-134H,6,10-11,14-23,25-31,77H2,1-5H3,(H2,78,107)(H,83,86)(H,87,118)(H,88,108)(H,89,119)(H,90,117)(H,91,125)(H,92,113)(H,93,120)(H,94,111)(H,95,112)(H,96,116)(H,97,114)(H,98,115)(H,99,124)(H,100,126)(H,101,121)(H,102,123)(H,103,122)(H,109,110)(H,127,128)(H4,79,80,84)(H4,81,82,85)/t33-,34-,35+,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1

Standard InChI Key:  BPWWVJIOONNLBJ-HEELVUSBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2007.39

Molecular Weight (Monoisotopic): 2005.7508

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. Bi T, Li Y, Shekhtman A, Camarero JA..  (2018)  In-cell production of a genetically-encoded library based on the θ-defensin RTD-1 using a bacterial expression system.,  26  (6): [PMID:28927803] [10.1016/j.bmc.2017.09.002]

Source

Source(1):

• Scientific Literature