ID: ALA5219641

Max Phase: Preclinical

Molecular Formula: C99H128N24O22S4

Molecular Weight: 2134.53

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]2CCCN2C(=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/C99H128N24O22S4/c1-56(125)107-76-51-148-38-29-84(129)119-53-118-54-120(55-119)85(130)30-39-149-52-77(99(144)145)117-90(135)70(41-58-46-104-65-21-7-4-18-62(58)65)113-95(140)79-25-14-34-122(79)98(143)80-26-15-35-123(80)96(141)73(42-59-47-105-66-22-8-5-19-63(59)66)115-92(137)74(49-124)116-89(134)69(40-57-45-103-64-20-6-3-17-61(57)64)111-91(136)72(44-81(101)126)112-87(132)67(23-9-11-31-100)109-88(133)68(27-36-146-2)110-93(138)75(50-147-37-28-83(118)128)108-82(127)48-106-86(131)71(43-60-16-10-12-32-102-60)114-94(139)78-24-13-33-121(78)97(76)142/h3-8,10,12,16-22,32,45-47,67-80,103-105,124H,9,11,13-15,23-31,33-44,48-55,100H2,1-2H3,(H2,101,126)(H,106,131)(H,107,125)(H,108,127)(H,109,133)(H,110,138)(H,111,136)(H,112,132)(H,113,140)(H,114,139)(H,115,137)(H,116,134)(H,117,135)(H,144,145)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-/m0/s1

Standard InChI Key:  VTJIINYDGFTQFH-AMZDWXELSA-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: 2134.53

Molecular Weight (Monoisotopic): 2132.8518

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