ID: ALA5220922

Max Phase: Preclinical

Molecular Formula: C95H129N25O25S4

Molecular Weight: 2149.50

Representations

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C95H129N25O25S4/c1-51(122)79-93(143)120-32-14-23-73(120)92(142)119-31-13-22-72(119)90(140)109-63(38-54-43-102-59-19-7-5-17-57(54)59)83(133)113-70(94(144)145)47-149-36-27-77(127)117-49-115-48-116(50-117)76(126)26-35-148-46-69(103-52(2)123)91(141)118-30-12-21-71(118)89(139)110-64(39-55-15-8-10-28-99-55)84(134)108-66(41-78(128)129)86(136)112-68(45-147-34-25-75(115)125)88(138)105-61(24-33-146-3)81(131)104-60(20-9-11-29-100-95(97)98)80(130)107-65(40-74(96)124)85(135)106-62(82(132)111-67(44-121)87(137)114-79)37-53-42-101-58-18-6-4-16-56(53)58/h4-8,10,15-19,28,42-43,51,60-73,79,101-102,121-122H,9,11-14,20-27,29-41,44-50H2,1-3H3,(H2,96,124)(H,103,123)(H,104,131)(H,105,138)(H,106,135)(H,107,130)(H,108,134)(H,109,140)(H,110,139)(H,111,132)(H,112,136)(H,113,133)(H,114,137)(H,128,129)(H,144,145)(H4,97,98,100)/t51-,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72+,73+,79+/m1/s1

Standard InChI Key:  VOELDLLOLMESNM-OBWZYNEFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2149.50

Molecular Weight (Monoisotopic): 2147.8474

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. Mudd GE, Scott H, Chen L, van Rietschoten K, Ivanova-Berndt G, Dzionek K, Brown A, Watcham S, White L, Park PU, Jeffrey P, Rigby M, Beswick P..  (2022)  Discovery of BT8009: A Nectin-4 Targeting Bicycle Toxin Conjugate for the Treatment of Cancer.,  65  (21.0): [PMID:36204777] [10.1021/acs.jmedchem.2c00065]

Source

Source(1):

• Scientific Literature