ID: ALA4207547

Max Phase: Preclinical

Molecular Formula: C82H145N33O20S6

Molecular Weight: 2105.68

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](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)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/C82H145N33O20S6/c1-8-41(6)60(75(132)112-56(38-141)73(130)115-61(42(7)116)76(133)105-48(77(134)135)23-16-28-98-82(92)93)114-72(129)55(37-140)108-65(122)47(22-15-27-97-81(90)91)104-70(127)54(36-139)111-74(131)59(40(4)5)113-58(118)32-99-62(119)44(19-12-24-94-78(84)85)101-63(120)45(20-13-25-95-79(86)87)102-68(125)51(33-136)109-66(123)49(29-39(2)3)106-71(128)53(35-138)107-64(121)46(21-14-26-96-80(88)89)103-69(126)52(34-137)110-67(124)50(100-57(117)31-83)30-43-17-10-9-11-18-43/h9-11,17-18,39-42,44-56,59-61,116,136-141H,8,12-16,19-38,83H2,1-7H3,(H,99,119)(H,100,117)(H,101,120)(H,102,125)(H,103,126)(H,104,127)(H,105,133)(H,106,128)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,131)(H,112,132)(H,113,118)(H,114,129)(H,115,130)(H,134,135)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1

Standard InChI Key:  UXDADWPKMOBMEB-AQSKNYQYSA-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: 2105.68

Molecular Weight (Monoisotopic): 2103.9668

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