ID: ALA5220964

Max Phase: Preclinical

Molecular Formula: C98H126N24O24S4

Molecular Weight: 2152.50

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)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C98H126N24O24S4/c1-54(124)106-75-49-149-35-27-82(128)119-51-118-52-120(53-119)83(129)28-36-150-50-76(98(145)146)117-89(136)68(38-56-44-103-63-20-7-4-17-60(56)63)111-91(138)71(42-84(130)131)114-95(142)77-23-13-31-121(77)96(143)72(39-57-45-104-64-21-8-5-18-61(57)64)115-92(139)73(47-123)116-88(135)67(37-55-43-102-62-19-6-3-16-59(55)62)110-90(137)70(41-79(100)125)112-86(133)65(22-9-11-29-99)108-87(134)66(25-33-147-2)109-93(140)74(48-148-34-26-81(118)127)107-80(126)46-105-85(132)69(40-58-15-10-12-30-101-58)113-94(141)78-24-14-32-122(78)97(75)144/h3-8,10,12,15-21,30,43-45,65-78,102-104,123H,9,11,13-14,22-29,31-42,46-53,99H2,1-2H3,(H2,100,125)(H,105,132)(H,106,124)(H,107,126)(H,108,134)(H,109,140)(H,110,137)(H,111,138)(H,112,133)(H,113,141)(H,114,142)(H,115,139)(H,116,135)(H,117,136)(H,130,131)(H,145,146)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-/m0/s1

Standard InChI Key:  OQFRPRUPAJDQDT-NUGKFIJHSA-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: 2152.50

Molecular Weight (Monoisotopic): 2150.8260

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