ID: ALA4210673

Max Phase: Preclinical

Molecular Formula: C79H133N29O20S6

Molecular Weight: 2001.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)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(C)C)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/C79H133N29O20S6/c1-9-39(6)59(74(125)105-55(35-134)72(123)108-60(41(8)109)75(126)97-46(76(127)128)20-15-23-90-79(85)86)107-71(122)54(34-133)102-64(115)45(19-14-22-89-78(83)84)96-69(120)53(33-132)104-73(124)58(38(4)5)106-57(111)29-91-62(113)49(26-43-28-87-36-92-43)99-65(116)47(24-37(2)3)98-70(121)51(31-130)100-61(112)40(7)93-67(118)50(30-129)101-63(114)44(18-13-21-88-77(81)82)95-68(119)52(32-131)103-66(117)48(94-56(110)27-80)25-42-16-11-10-12-17-42/h10-12,16-17,28,36-41,44-55,58-60,109,129-134H,9,13-15,18-27,29-35,80H2,1-8H3,(H,87,92)(H,91,113)(H,93,118)(H,94,110)(H,95,119)(H,96,120)(H,97,126)(H,98,121)(H,99,116)(H,100,112)(H,101,114)(H,102,115)(H,103,117)(H,104,124)(H,105,125)(H,106,111)(H,107,122)(H,108,123)(H,127,128)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t39-,40-,41+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1

Standard InChI Key:  PZHKRLOAVQGICB-ZXXOOQSLSA-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: 2001.52

Molecular Weight (Monoisotopic): 1999.8606

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