ID: ALA4205807

Max Phase: Preclinical

Molecular Formula: C78H125N27O24S6

Molecular Weight: 2017.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)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(=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/C78H125N27O24S6/c1-4-37(2)58(73(126)103-54(36-135)72(125)105-59(38(3)108)74(127)93-43(75(128)129)20-13-23-88-78(84)85)104-71(124)53(35-134)101-65(118)46(26-57(111)112)95-70(123)52(34-133)102-67(120)48(30-107)97-66(119)47(29-106)96-61(114)41(18-11-21-86-76(80)81)90-56(110)28-89-60(113)49(31-130)98-64(117)45(25-40-16-9-6-10-17-40)94-69(122)51(33-132)99-62(115)42(19-12-22-87-77(82)83)92-68(121)50(32-131)100-63(116)44(91-55(109)27-79)24-39-14-7-5-8-15-39/h5-10,14-17,37-38,41-54,58-59,106-108,130-135H,4,11-13,18-36,79H2,1-3H3,(H,89,113)(H,90,110)(H,91,109)(H,92,121)(H,93,127)(H,94,122)(H,95,123)(H,96,114)(H,97,119)(H,98,117)(H,99,115)(H,100,116)(H,101,118)(H,102,120)(H,103,126)(H,104,124)(H,105,125)(H,111,112)(H,128,129)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t37-,38+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-/m0/s1

Standard InChI Key:  VIUDMKMJYUQPGK-NUGBPCKUSA-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: 2017.43

Molecular Weight (Monoisotopic): 2015.7715

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