ID: ALA5220813

Max Phase: Preclinical

Molecular Formula: C95H131N25O26S4

Molecular Weight: 2167.51

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2COCN2C(=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)NC(=O)[C@H](CCSC)NC(=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)NC1=O

Standard InChI:  InChI=1S/C95H131N25O26S4/c1-6-50(2)78-91(141)110-63(35-54-40-102-59-20-10-8-18-57(54)59)83(133)113-70(94(144)145)45-150-33-26-76(127)118-47-116-46-117(48-118)75(126)25-32-149-44-69(103-52(4)123)92(142)119-29-15-22-71(119)89(139)109-64(36-55-16-11-13-27-99-55)84(134)108-66(38-77(128)129)86(136)112-68(43-148-31-24-74(116)125)88(138)105-61(23-30-147-5)81(131)104-60(21-12-14-28-100-95(97)98)80(130)107-65(37-73(96)124)85(135)106-62(34-53-39-101-58-19-9-7-17-56(53)58)82(132)111-67(41-121)87(137)115-79(51(3)122)93(143)120-49-146-42-72(120)90(140)114-78/h7-11,13,16-20,27,39-40,50-51,60-72,78-79,101-102,121-122H,6,12,14-15,21-26,28-38,41-49H2,1-5H3,(H2,96,124)(H,103,123)(H,104,131)(H,105,138)(H,106,135)(H,107,130)(H,108,134)(H,109,139)(H,110,141)(H,111,132)(H,112,136)(H,113,133)(H,114,140)(H,115,137)(H,128,129)(H,144,145)(H4,97,98,100)/t50-,51+,60-,61-,62-,63-,64-,65-,66+,67-,68-,69+,70-,71-,72-,78-,79-/m0/s1

Standard InChI Key:  NLVKUOBALZRIBS-HSHQBRGVSA-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: 2167.51

Molecular Weight (Monoisotopic): 2165.8580

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