ID: ALA5218816

Max Phase: Preclinical

Molecular Formula: C99H131N25O22S4

Molecular Weight: 2151.56

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=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)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)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC1=O

Standard InChI:  InChI=1S/C99H131N25O22S4/c1-5-55(2)84-96(142)115-69(40-59-46-106-85-63(59)20-14-32-103-85)90(136)118-76(99(145)146)51-150-38-29-83(131)122-53-120-52-121(54-122)82(130)28-37-149-50-75(108-56(3)126)98(144)124-34-15-24-77(124)94(140)114-70(42-60-17-11-13-31-102-60)86(132)107-47-80(128)109-74(49-148-36-27-81(120)129)93(139)111-67(26-35-147-4)88(134)110-66(23-10-12-30-100)87(133)113-71(43-79(101)127)91(137)112-68(39-57-44-104-64-21-8-6-18-61(57)64)89(135)117-73(48-125)92(138)116-72(41-58-45-105-65-22-9-7-19-62(58)65)97(143)123-33-16-25-78(123)95(141)119-84/h6-9,11,13-14,17-22,31-32,44-46,55,66-78,84,104-105,125H,5,10,12,15-16,23-30,33-43,47-54,100H2,1-4H3,(H2,101,127)(H,103,106)(H,107,132)(H,108,126)(H,109,128)(H,110,134)(H,111,139)(H,112,137)(H,113,133)(H,114,140)(H,115,142)(H,116,138)(H,117,135)(H,118,136)(H,119,141)(H,145,146)/t55-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-,84-/m0/s1

Standard InChI Key:  IGCMXIFSVSJEAK-YNMKYOMQSA-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: 2151.56

Molecular Weight (Monoisotopic): 2149.8783

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