ID: ALA5220631

Max Phase: Preclinical

Molecular Formula: C95H129N25O26S4

Molecular Weight: 2165.49

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]2C[C@@H](O)CN2C(=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/C95H129N25O26S4/c1-50(122)79-93(144)119-29-13-21-72(119)92(143)120-42-55(124)37-73(120)90(141)109-63(35-53-41-102-59-18-7-5-16-57(53)59)83(134)113-70(94(145)146)46-150-33-25-77(128)117-48-115-47-116(49-117)76(127)24-32-149-45-69(103-51(2)123)91(142)118-28-12-20-71(118)89(140)110-64(36-54-14-8-10-26-99-54)84(135)108-66(39-78(129)130)86(137)112-68(44-148-31-23-75(115)126)88(139)105-61(22-30-147-3)81(132)104-60(19-9-11-27-100-95(97)98)80(131)107-65(38-74(96)125)85(136)106-62(82(133)111-67(43-121)87(138)114-79)34-52-40-101-58-17-6-4-15-56(52)58/h4-8,10,14-18,26,40-41,50,55,60-73,79,101-102,121-122,124H,9,11-13,19-25,27-39,42-49H2,1-3H3,(H2,96,125)(H,103,123)(H,104,132)(H,105,139)(H,106,136)(H,107,131)(H,108,135)(H,109,141)(H,110,140)(H,111,133)(H,112,137)(H,113,134)(H,114,138)(H,129,130)(H,145,146)(H4,97,98,100)/t50-,55-,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72+,73+,79+/m1/s1

Standard InChI Key:  PUGADMMHLFKTDQ-NNDJLWKZSA-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: 2165.49

Molecular Weight (Monoisotopic): 2163.8423

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