ID: ALA4210172

Max Phase: Preclinical

Molecular Formula: C87H132N28O22S6

Molecular Weight: 2114.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=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/C87H132N28O22S6/c1-4-43(2)67(81(133)111-62(41-142)79(131)114-68(44(3)117)82(134)104-53(84(136)137)20-12-28-97-87(93)94)113-78(130)61(40-141)109-73(125)56(32-47-34-98-50-17-9-8-16-49(47)50)106-75(127)58(37-138)101-66(120)35-99-69(121)54(31-46-22-24-48(118)25-23-46)105-70(122)51(18-10-26-95-85(89)90)102-74(126)57(36-116)107-77(129)60(39-140)110-80(132)64-21-13-29-115(64)83(135)63(42-143)112-71(123)52(19-11-27-96-86(91)92)103-76(128)59(38-139)108-72(124)55(100-65(119)33-88)30-45-14-6-5-7-15-45/h5-9,14-17,22-25,34,43-44,51-64,67-68,98,116-118,138-143H,4,10-13,18-21,26-33,35-42,88H2,1-3H3,(H,99,121)(H,100,119)(H,101,120)(H,102,126)(H,103,128)(H,104,134)(H,105,122)(H,106,127)(H,107,129)(H,108,124)(H,109,125)(H,110,132)(H,111,133)(H,112,123)(H,113,130)(H,114,131)(H,136,137)(H4,89,90,95)(H4,91,92,96)(H4,93,94,97)/t43-,44+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-/m0/s1

Standard InChI Key:  TYTARSZUVCFFBT-AFEDKUOWSA-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: 2114.59

Molecular Weight (Monoisotopic): 2112.8395

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